Home > Compound List > Compound details
62158-33-2 molecular structure
click picture or here to close

(3aS,4R,6R,7aR)-4-(hydroxymethyl)-6-methoxy-hexahydro-2H-furo[3,2-c]pyran-2-one

ChemBase ID: 130548
Molecular Formular: C9H14O5
Molecular Mass: 202.20446
Monoisotopic Mass: 202.08412355
SMILES and InChIs

SMILES:
CO[C@H]1C[C@@H]2[C@H](CC(=O)O2)[C@@H](O1)CO
Canonical SMILES:
OC[C@@H]1O[C@@H](OC)C[C@@H]2[C@@H]1CC(=O)O2
InChI:
InChI=1S/C9H14O5/c1-12-9-3-6-5(2-8(11)13-6)7(4-10)14-9/h5-7,9-10H,2-4H2,1H3/t5-,6+,7-,9+/m0/s1
InChIKey:
CEVALZNMSHYICJ-VOQBNFLRSA-N

Cite this record

CBID:130548 http://www.chembase.cn/molecule-130548.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3aS,4R,6R,7aR)-4-(hydroxymethyl)-6-methoxy-hexahydro-2H-furo[3,2-c]pyran-2-one
IUPAC Traditional name
(3aS,4R,6R,7aR)-4-(hydroxymethyl)-6-methoxy-hexahydrofuro[3,2-c]pyran-2-one
Synonyms
(3aS,4R,6S,7aS)-Tetrahydro-4-hydroxymethyl-6-methoxy-4H-furo[3,2-c]pyran-2(3H)-one
2-脱氧-α-D-阿洛糖苷3,4-碳酸甲酯
(3aS,4R,6S,7aS)-四氢-4-羟甲基-6-甲氧基-4H-呋喃[3,2-c]吡喃-2(3H)-酮
CAS Number
62158-33-2
MDL Number
MFCD00792574
PubChem SID
162224826
24900508
PubChem CID
71308317

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
T8175 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308317 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.657111  H Acceptors
H Donor LogD (pH = 5.5) -0.43035838 
LogD (pH = 7.4) -0.4303584  Log P -0.43035838 
Molar Refractivity 45.2574 cm3 Polarizability 18.770006 Å3
Polar Surface Area 64.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
Storage Temperature
-20°C expand Show data source
Purity
≥98% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - T8175 external link
Biochem/physiol Actions
合成血栓烷衍生物时的前体。

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