(3aS,7S,9bR)-4,5-dihydroxy-7,9b-dimethyl-3,3a,4,5,5a,6,7,8,9,9a-decahydrobenzo[g][2]benzofuran-1-one

C14H22O4 — CID 154814101

IUPAC(3aS,7S,9bR)-4,5-dihydroxy-7,9b-dimethyl-3,3a,4,5,5a,6,7,8,9,9a-decahydrobenzo[g][2]benzofuran-1-one
SMILESC[C@H]1CCC2C(C1)C(O)C(O)[C@@H]1COC(=O)[C@]21C
InChIInChI=1S/C14H22O4/c1-7-3-4-9-8(5-7)11(15)12(16)10-6-18-13(17)14(9,10)2/h7-12,15-16H,3-6H2,1-2H3/t7-,8?,9?,10-,11?,12?,14+/m0/s1
InChIKeyCYNSAKOVOVPYST-OYXFQNLMSA-N
MW254.33 g/mol
LogP0.95
Rot. Bonds

About (3aS,7S,9bR)-4,5-dihydroxy-7,9b-dimethyl-3,3a,4,5,5a,6,7,8,9,9a-decahydrobenzo[g][2]benzofuran-1-one

(3aS,7S,9bR)-4,5-dihydroxy-7,9b-dimethyl-3,3a,4,5,5a,6,7,8,9,9a-decahydrobenzo[g][2]benzofuran-1-one (PubChem CID 154814101) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (3aS,7S,9bR)-4,5-dihydroxy-7,9b-dimethyl-3,3a,4,5,5a,6,7,8,9,9a-decahydrobenzo[g][2]benzofuran-1-one.

Molecular Properties

Compound Name(3aS,7S,9bR)-4,5-dihydroxy-7,9b-dimethyl-3,3a,4,5,5a,6,7,8,9,9a-decahydrobenzo[g][2]benzofuran-1-one
PubChem CID154814101
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(3aS,7S,9bR)-4,5-dihydroxy-7,9b-dimethyl-3,3a,4,5,5a,6,7,8,9,9a-decahydrobenzo[g][2]benzofuran-1-one
SMILESC[C@H]1CCC2C(C1)C(O)C(O)[C@@H]1COC(=O)[C@]21C
InChIInChI=1S/C14H22O4/c1-7-3-4-9-8(5-7)11(15)12(16)10-6-18-13(17)14(9,10)2/h7-12,15-16H,3-6H2,1-2H3/t7-,8?,9?,10-,11?,12?,14+/m0/s1
InChIKeyCYNSAKOVOVPYST-OYXFQNLMSA-N
XLogP0.95
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,7S,9bR)-4,5-dihydroxy-7,9b-dimethyl-3,3a,4,5,5a,6,7,8,9,9a-decahydrobenzo[g][2]benzofuran-1-one with MolForge

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Related Compounds

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(4S,4aS,6R,8aS)-N,1,1,6-tetramethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-isochromene-4-carboxamide
CID 101109651
methyl (4S,4aS,6S,8aR)-1,1,6-trimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-isochromene-4-carboxylate
CID 1426622
(3aR,6R,7aR)-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d]oxathiole 2-oxide
CID 70361414
(3R,5R)-3-fluoro-4,5-dihydroxy-3-methyloxan-2-one
CID 58957406
3a-hydroxy-7,9b-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-one
CID 73025693
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CID 71390518
(1aS,2S,3R,3aS,5S,7aR,7bR)-5,7b-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1aH-naphtho[1,2-b]oxiren-2-ol
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CID 10997077
(1R,2R,5R)-5-methyl-2-(2-methyl-1,3-dioxolan-2-yl)cyclohexan-1-ol
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Frequently Asked Questions

What is the IUPAC name of (3aS,7S,9bR)-4,5-dihydroxy-7,9b-dimethyl-3,3a,4,5,5a,6,7,8,9,9a-decahydrobenzo[g][2]benzofuran-1-one?
The IUPAC name of (3aS,7S,9bR)-4,5-dihydroxy-7,9b-dimethyl-3,3a,4,5,5a,6,7,8,9,9a-decahydrobenzo[g][2]benzofuran-1-one (CID 154814101) is (3aS,7S,9bR)-4,5-dihydroxy-7,9b-dimethyl-3,3a,4,5,5a,6,7,8,9,9a-decahydrobenzo[g][2]benzofuran-1-one.
What is the SMILES notation for (3aS,7S,9bR)-4,5-dihydroxy-7,9b-dimethyl-3,3a,4,5,5a,6,7,8,9,9a-decahydrobenzo[g][2]benzofuran-1-one?
The canonical SMILES for (3aS,7S,9bR)-4,5-dihydroxy-7,9b-dimethyl-3,3a,4,5,5a,6,7,8,9,9a-decahydrobenzo[g][2]benzofuran-1-one is C[C@H]1CCC2C(C1)C(O)C(O)[C@@H]1COC(=O)[C@]21C.
What is the InChIKey of (3aS,7S,9bR)-4,5-dihydroxy-7,9b-dimethyl-3,3a,4,5,5a,6,7,8,9,9a-decahydrobenzo[g][2]benzofuran-1-one?
The InChIKey is CYNSAKOVOVPYST-OYXFQNLMSA-N. The full InChI is InChI=1S/C14H22O4/c1-7-3-4-9-8(5-7)11(15)12(16)10-6-18-13(17)14(9,10)2/h7-12,15-16H,3-6H2,1-2H3/t7-,8?,9?,10-,11?,12?,14+/m0/s1.
What are the key properties of (3aS,7S,9bR)-4,5-dihydroxy-7,9b-dimethyl-3,3a,4,5,5a,6,7,8,9,9a-decahydrobenzo[g][2]benzofuran-1-one?
(3aS,7S,9bR)-4,5-dihydroxy-7,9b-dimethyl-3,3a,4,5,5a,6,7,8,9,9a-decahydrobenzo[g][2]benzofuran-1-one has a molecular weight of 254.33 g/mol, XLogP of 0.95, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,9bR)-4,5-dihydroxy-7,9b-dimethyl-3,3a,4,5,5a,6,7,8,9,9a-decahydrobenzo[g][2]benzofuran-1-one is sourced from PubChem (CID 154814101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).