(4aR,9R,9aR)-5,6-dihydroxy-1-methoxy-4a,8-dimethyl-3,4-dioxo-9,9a-dihydrobenzo[7]annulene-9-carboxylic acid

C15H16O7 — CID 146167342

IUPAC(4aR,9R,9aR)-5,6-dihydroxy-1-methoxy-4a,8-dimethyl-3,4-dioxo-9,9a-dihydrobenzo[7]annulene-9-carboxylic acid
SMILESCOC1=CC(=O)C(=O)[C@@]2(C)C(O)=C(O)C=C(C)[C@H](C(=O)O)[C@@H]12
InChIInChI=1S/C15H16O7/c1-6-4-7(16)12(18)15(2)11(10(6)14(20)21)9(22-3)5-8(17)13(15)19/h4-5,10-11,16,18H,1-3H3,(H,20,21)/t10-,11+,15+/m0/s1
InChIKeyCPSLXUQHIHPPJK-FIXISWKDSA-N
MW308.29 g/mol
LogP1.28
Rot. Bonds2

About (4aR,9R,9aR)-5,6-dihydroxy-1-methoxy-4a,8-dimethyl-3,4-dioxo-9,9a-dihydrobenzo[7]annulene-9-carboxylic acid

(4aR,9R,9aR)-5,6-dihydroxy-1-methoxy-4a,8-dimethyl-3,4-dioxo-9,9a-dihydrobenzo[7]annulene-9-carboxylic acid (PubChem CID 146167342) has the molecular formula C15H16O7 and a molecular weight of 308.29 g/mol. Its IUPAC name is (4aR,9R,9aR)-5,6-dihydroxy-1-methoxy-4a,8-dimethyl-3,4-dioxo-9,9a-dihydrobenzo[7]annulene-9-carboxylic acid.

Molecular Properties

Compound Name(4aR,9R,9aR)-5,6-dihydroxy-1-methoxy-4a,8-dimethyl-3,4-dioxo-9,9a-dihydrobenzo[7]annulene-9-carboxylic acid
PubChem CID146167342
Molecular FormulaC15H16O7
Molecular Weight308.29 g/mol
Exact Mass308.09
IUPAC Name(4aR,9R,9aR)-5,6-dihydroxy-1-methoxy-4a,8-dimethyl-3,4-dioxo-9,9a-dihydrobenzo[7]annulene-9-carboxylic acid
SMILESCOC1=CC(=O)C(=O)[C@@]2(C)C(O)=C(O)C=C(C)[C@H](C(=O)O)[C@@H]12
InChIInChI=1S/C15H16O7/c1-6-4-7(16)12(18)15(2)11(10(6)14(20)21)9(22-3)5-8(17)13(15)19/h4-5,10-11,16,18H,1-3H3,(H,20,21)/t10-,11+,15+/m0/s1
InChIKeyCPSLXUQHIHPPJK-FIXISWKDSA-N
XLogP1.28
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (4aR,9R,9aR)-5,6-dihydroxy-1-methoxy-4a,8-dimethyl-3,4-dioxo-9,9a-dihydrobenzo[7]annulene-9-carboxylic acid with MolForge

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Related Compounds

(1S)-1-(cyclopentanecarbonyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150244234
1-(6-Methoxy-2,6-dioxohexyl)-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 152137992
2-Butyl-1-(2-methoxyethyl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174567362
1-(Cyclopropanecarbonyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174811983
3-Methoxycarbonyl-6-oxo-3-propan-2-ylcyclohexene-1-carboxylic acid
CID 176555297
(3S)-3-methoxycarbonyl-6-oxo-3-propan-2-ylcyclohexene-1-carboxylic acid
CID 176555308
(3S)-3-[(1R,2E,6S)-3,6-dihydroxy-2-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,6-dimethyl-5-oxocyclohex-3-en-1-yl]-3-methyl-6-[(1E,3E)-penta-1,3-dienyl]pyran-2,4-dione
CID 178601328
2-Butyl-4-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174497239

Frequently Asked Questions

What is the IUPAC name of (4aR,9R,9aR)-5,6-dihydroxy-1-methoxy-4a,8-dimethyl-3,4-dioxo-9,9a-dihydrobenzo[7]annulene-9-carboxylic acid?
The IUPAC name of (4aR,9R,9aR)-5,6-dihydroxy-1-methoxy-4a,8-dimethyl-3,4-dioxo-9,9a-dihydrobenzo[7]annulene-9-carboxylic acid (CID 146167342) is (4aR,9R,9aR)-5,6-dihydroxy-1-methoxy-4a,8-dimethyl-3,4-dioxo-9,9a-dihydrobenzo[7]annulene-9-carboxylic acid.
What is the SMILES notation for (4aR,9R,9aR)-5,6-dihydroxy-1-methoxy-4a,8-dimethyl-3,4-dioxo-9,9a-dihydrobenzo[7]annulene-9-carboxylic acid?
The canonical SMILES for (4aR,9R,9aR)-5,6-dihydroxy-1-methoxy-4a,8-dimethyl-3,4-dioxo-9,9a-dihydrobenzo[7]annulene-9-carboxylic acid is COC1=CC(=O)C(=O)[C@@]2(C)C(O)=C(O)C=C(C)[C@H](C(=O)O)[C@@H]12.
What is the InChIKey of (4aR,9R,9aR)-5,6-dihydroxy-1-methoxy-4a,8-dimethyl-3,4-dioxo-9,9a-dihydrobenzo[7]annulene-9-carboxylic acid?
The InChIKey is CPSLXUQHIHPPJK-FIXISWKDSA-N. The full InChI is InChI=1S/C15H16O7/c1-6-4-7(16)12(18)15(2)11(10(6)14(20)21)9(22-3)5-8(17)13(15)19/h4-5,10-11,16,18H,1-3H3,(H,20,21)/t10-,11+,15+/m0/s1.
What are the key properties of (4aR,9R,9aR)-5,6-dihydroxy-1-methoxy-4a,8-dimethyl-3,4-dioxo-9,9a-dihydrobenzo[7]annulene-9-carboxylic acid?
(4aR,9R,9aR)-5,6-dihydroxy-1-methoxy-4a,8-dimethyl-3,4-dioxo-9,9a-dihydrobenzo[7]annulene-9-carboxylic acid has a molecular weight of 308.29 g/mol, XLogP of 1.28, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9R,9aR)-5,6-dihydroxy-1-methoxy-4a,8-dimethyl-3,4-dioxo-9,9a-dihydrobenzo[7]annulene-9-carboxylic acid is sourced from PubChem (CID 146167342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).