Home > Compound List > Compound details
457949-49-4 molecular structure
click picture or here to close

1-[(3R,3aS,5S,6S,7aR)-3a,6-dihydroxy-7a-methyl-3-(propan-2-yl)-octahydro-1H-inden-5-yl]ethan-1-one

ChemBase ID: 149580
Molecular Formular: C15H26O3
Molecular Mass: 254.36514
Monoisotopic Mass: 254.18819469
SMILES and InChIs

SMILES:
CC(C)[C@H]1CC[C@]2([C@@]1(C[C@@H]([C@H](C2)O)C(=O)C)O)C
Canonical SMILES:
CC([C@H]1CC[C@]2([C@]1(O)C[C@H](C(=O)C)[C@H](C2)O)C)C
InChI:
InChI=1S/C15H26O3/c1-9(2)12-5-6-14(4)8-13(17)11(10(3)16)7-15(12,14)18/h9,11-13,17-18H,5-8H2,1-4H3/t11-,12-,13+,14-,15+/m1/s1
InChIKey:
JBUVDZNSKXFWKY-QMIVOQANSA-N

Cite this record

CBID:149580 http://www.chembase.cn/molecule-149580.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(3R,3aS,5S,6S,7aR)-3a,6-dihydroxy-7a-methyl-3-(propan-2-yl)-octahydro-1H-inden-5-yl]ethan-1-one
IUPAC Traditional name
1-[(3R,3aS,5S,6S,7aR)-3a,6-dihydroxy-3-isopropyl-7a-methyl-hexahydro-1H-inden-5-yl]ethanone
Synonyms
7-Acetyl-5,8-dihydroxy-4-isopropyl-1-methylbicyclo[4.3.0]nonane
7-乙酰基-5,8-二羟基-4-异丙基-1-甲基双环[4.3.0]壬烷
CAS Number
457949-49-4
PubChem SID
24878550
162243743
PubChem CID
11107901

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
541699 external link Add to cart Please log in.
Data Source Data ID
PubChem 11107901 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.031654  H Acceptors
H Donor LogD (pH = 5.5) 1.7811599 
LogD (pH = 7.4) 1.7811598  Log P 1.7811599 
Molar Refractivity 70.4329 cm3 Polarizability 28.213366 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
48-50 °C(lit.) expand Show data source
Optical Rotation
[α]20/D +9°, c = 1 in chloroform expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 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
Empirical Formula (Hill Notation)
C15H26O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 541699 external link
Packaging
100 mg in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle