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564-20-5 molecular structure
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(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-dodecahydronaphtho[2,1-b]furan-2-one

ChemBase ID: 72980
Molecular Formular: C16H26O2
Molecular Mass: 250.37644
Monoisotopic Mass: 250.19328007
SMILES and InChIs

SMILES:
[C@H]12[C@@](CC[C@@H]3[C@@]1(CCCC3(C)C)C)(OC(=O)C2)C
Canonical SMILES:
O=C1C[C@H]2[C@@](O1)(C)CC[C@@H]1[C@]2(C)CCCC1(C)C
InChI:
InChI=1S/C16H26O2/c1-14(2)7-5-8-15(3)11(14)6-9-16(4)12(15)10-13(17)18-16/h11-12H,5-10H2,1-4H3/t11-,12+,15-,16+/m0/s1
InChIKey:
IMKJGXCIJJXALX-SHUKQUCYSA-N

Cite this record

CBID:72980 http://www.chembase.cn/molecule-72980.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-dodecahydronaphtho[2,1-b]furan-2-one
IUPAC Traditional name
sclareolide
Synonyms
Norambreinolide
Sclareolide
(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyldecahydronaphtho[2,1-b]furan-2(3aH)-one
(3aR)-(+)-Sclareolide
香紫苏内酯
CAS Number
564-20-5
EC Number
209-269-0
MDL Number
MFCD00134168
PubChem SID
24861957
162037900
PubChem CID
929262
61129
FEMA ID
3794
Unique Ingredient Identifier
37W4O0O6E6
Wikipedia Title
Sclareolide
Flavis Number
16.055

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.601604  LogD (pH = 7.4) 3.601604 
Log P 3.601604  Molar Refractivity 71.1553 cm3
Polarizability 28.77548 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
124-126 °C(lit.) expand Show data source
Optical Rotation
[α]20/D +47°, c = 2% in chloroform expand Show data source
Storage Condition
-20°C expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Salt Data
Free Base expand Show data source
Empirical Formula (Hill Notation)
C16H26O2 expand Show data source
Classification
Genuine Natural Compounds expand Show data source

DETAILS

DETAILS

Selleck Chemicals Selleck Chemicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Selleck Chemicals - S2355 external link
Research Area: Cancer
Biological Activity:
Sclareolide(Norambreinolide) is a sesquiterpene lactone natural product derived from various plant sources including Salvia sclarea, Salvia yosgadensis, and cigar tobacco. It is a close analog of sclareol, a plant antifungal compound. It is used as a fragrance in cosmetics and has been more recently marketed as a weight loss supplement, though there is no clinical evidence to support this effect. [1]
Sigma Aldrich - 358002 external link
Packaging
5 g in glass bottle
Sigma Aldrich - W379401 external link
Packaging
1 kg in poly bottle
25, 100 g in poly bottle

REFERENCES

REFERENCES

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  • • http://en.wikipedia.org/wiki/Sclareolide
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PATENTS

PATENTS

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INTERNET

INTERNET

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