(3aS,6aR,9aS,9bS)-2-methoxy-2,3,3a,4,5,6a,7,8,9a,9b-decahydroazuleno[8,7-b]furan-6,9-dione

C13H18O4 — CID 162406239

IUPAC(3aS,6aR,9aS,9bS)-2-methoxy-2,3,3a,4,5,6a,7,8,9a,9b-decahydroazuleno[8,7-b]furan-6,9-dione
SMILESCOC1C[C@@H]2CCC(=O)[C@@H]3CCC(=O)[C@@H]3[C@H]2O1
InChIInChI=1S/C13H18O4/c1-16-11-6-7-2-4-9(14)8-3-5-10(15)12(8)13(7)17-11/h7-8,11-13H,2-6H2,1H3/t7-,8-,11?,12+,13-/m0/s1
InChIKeyIPLKZOJPOPATAB-BZODCVLFSA-N
MW238.28 g/mol
LogP1.32
Rot. Bonds1

About (3aS,6aR,9aS,9bS)-2-methoxy-2,3,3a,4,5,6a,7,8,9a,9b-decahydroazuleno[8,7-b]furan-6,9-dione

(3aS,6aR,9aS,9bS)-2-methoxy-2,3,3a,4,5,6a,7,8,9a,9b-decahydroazuleno[8,7-b]furan-6,9-dione (PubChem CID 162406239) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (3aS,6aR,9aS,9bS)-2-methoxy-2,3,3a,4,5,6a,7,8,9a,9b-decahydroazuleno[8,7-b]furan-6,9-dione.

Molecular Properties

Compound Name(3aS,6aR,9aS,9bS)-2-methoxy-2,3,3a,4,5,6a,7,8,9a,9b-decahydroazuleno[8,7-b]furan-6,9-dione
PubChem CID162406239
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(3aS,6aR,9aS,9bS)-2-methoxy-2,3,3a,4,5,6a,7,8,9a,9b-decahydroazuleno[8,7-b]furan-6,9-dione
SMILESCOC1C[C@@H]2CCC(=O)[C@@H]3CCC(=O)[C@@H]3[C@H]2O1
InChIInChI=1S/C13H18O4/c1-16-11-6-7-2-4-9(14)8-3-5-10(15)12(8)13(7)17-11/h7-8,11-13H,2-6H2,1H3/t7-,8-,11?,12+,13-/m0/s1
InChIKeyIPLKZOJPOPATAB-BZODCVLFSA-N
XLogP1.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR,9aS,9bS)-2-methoxy-2,3,3a,4,5,6a,7,8,9a,9b-decahydroazuleno[8,7-b]furan-6,9-dione with MolForge

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Related Compounds

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CID 124793417
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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR,9aS,9bS)-2-methoxy-2,3,3a,4,5,6a,7,8,9a,9b-decahydroazuleno[8,7-b]furan-6,9-dione?
The IUPAC name of (3aS,6aR,9aS,9bS)-2-methoxy-2,3,3a,4,5,6a,7,8,9a,9b-decahydroazuleno[8,7-b]furan-6,9-dione (CID 162406239) is (3aS,6aR,9aS,9bS)-2-methoxy-2,3,3a,4,5,6a,7,8,9a,9b-decahydroazuleno[8,7-b]furan-6,9-dione.
What is the SMILES notation for (3aS,6aR,9aS,9bS)-2-methoxy-2,3,3a,4,5,6a,7,8,9a,9b-decahydroazuleno[8,7-b]furan-6,9-dione?
The canonical SMILES for (3aS,6aR,9aS,9bS)-2-methoxy-2,3,3a,4,5,6a,7,8,9a,9b-decahydroazuleno[8,7-b]furan-6,9-dione is COC1C[C@@H]2CCC(=O)[C@@H]3CCC(=O)[C@@H]3[C@H]2O1.
What is the InChIKey of (3aS,6aR,9aS,9bS)-2-methoxy-2,3,3a,4,5,6a,7,8,9a,9b-decahydroazuleno[8,7-b]furan-6,9-dione?
The InChIKey is IPLKZOJPOPATAB-BZODCVLFSA-N. The full InChI is InChI=1S/C13H18O4/c1-16-11-6-7-2-4-9(14)8-3-5-10(15)12(8)13(7)17-11/h7-8,11-13H,2-6H2,1H3/t7-,8-,11?,12+,13-/m0/s1.
What are the key properties of (3aS,6aR,9aS,9bS)-2-methoxy-2,3,3a,4,5,6a,7,8,9a,9b-decahydroazuleno[8,7-b]furan-6,9-dione?
(3aS,6aR,9aS,9bS)-2-methoxy-2,3,3a,4,5,6a,7,8,9a,9b-decahydroazuleno[8,7-b]furan-6,9-dione has a molecular weight of 238.28 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR,9aS,9bS)-2-methoxy-2,3,3a,4,5,6a,7,8,9a,9b-decahydroazuleno[8,7-b]furan-6,9-dione is sourced from PubChem (CID 162406239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).