(6aS,10aS)-8,9-dimethyl-6-oxo-10,10a-dihydro-7H-benzo[c]chromene-6a-carboxylic acid

C16H16O4 — CID 11507325

IUPAC(6aS,10aS)-8,9-dimethyl-6-oxo-10,10a-dihydro-7H-benzo[c]chromene-6a-carboxylic acid
SMILESCC1=C(C)C[C@]2(C(=O)O)C(=O)Oc3ccccc3[C@@H]2C1
InChIInChI=1S/C16H16O4/c1-9-7-12-11-5-3-4-6-13(11)20-15(19)16(12,14(17)18)8-10(9)2/h3-6,12H,7-8H2,1-2H3,(H,17,18)/t12-,16-/m0/s1
InChIKeyXCWJNRBIENYHAM-LRDDRELGSA-N
MW272.30 g/mol
LogP2.89
Rot. Bonds1

About (6aS,10aS)-8,9-dimethyl-6-oxo-10,10a-dihydro-7H-benzo[c]chromene-6a-carboxylic acid

(6aS,10aS)-8,9-dimethyl-6-oxo-10,10a-dihydro-7H-benzo[c]chromene-6a-carboxylic acid (PubChem CID 11507325) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is (6aS,10aS)-8,9-dimethyl-6-oxo-10,10a-dihydro-7H-benzo[c]chromene-6a-carboxylic acid.

Molecular Properties

Compound Name(6aS,10aS)-8,9-dimethyl-6-oxo-10,10a-dihydro-7H-benzo[c]chromene-6a-carboxylic acid
PubChem CID11507325
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name(6aS,10aS)-8,9-dimethyl-6-oxo-10,10a-dihydro-7H-benzo[c]chromene-6a-carboxylic acid
SMILESCC1=C(C)C[C@]2(C(=O)O)C(=O)Oc3ccccc3[C@@H]2C1
InChIInChI=1S/C16H16O4/c1-9-7-12-11-5-3-4-6-13(11)20-15(19)16(12,14(17)18)8-10(9)2/h3-6,12H,7-8H2,1-2H3,(H,17,18)/t12-,16-/m0/s1
InChIKeyXCWJNRBIENYHAM-LRDDRELGSA-N
XLogP2.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(6aS,10aS)-6a-acetyl-2-methoxy-8,9-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-6-one
CID 53386901
(10aR)-8,9-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-6-one
CID 134847630
(3aR,9bS)-4-oxo-3-phenyl-1,9b-dihydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 132521123
(1S,2aS,8bS)-2a-benzoyl-1-phenyl-2,8b-dihydro-1H-cyclobuta[c]chromen-3-one
CID 11302671
ethyl (6aR,8R,12bR)-6-oxo-8-phenyl-8,12b-dihydro-7H-naphtho[2,1-c]chromene-6a-carboxylate
CID 101167578
ethyl (6aS,7S,10aS)-7-methyl-6-oxo-10,10a-dihydro-7H-benzo[c]chromene-6a-carboxylate
CID 101396436
methyl 4-oxo-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene-2-carboxylate
CID 102261064
prop-2-enyl (1R,2aR,8bS)-1-acetyloxy-1-methyl-3-oxo-2,8b-dihydrocyclobuta[c]chromene-2a-carboxylate
CID 11878126
4-[2-(4-methylphenyl)-2-oxoethyl]-3,4-dihydrochromen-2-one
CID 102279128
(1R,6R)-3,4-dimethyl-6-[(9H-xanthene-9-carbonylamino)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7309915
2-[(5aS,9aR)-7,8-dimethyl-6,9-dihydro-5aH-dibenzofuran-9a-yl]-N,N-diethyl-2-oxoacetamide
CID 25213396
(3-acetyloxy-2-oxo-3-phenyl-4H-chromen-4-yl) acetate
CID 70111387

Frequently Asked Questions

What is the IUPAC name of (6aS,10aS)-8,9-dimethyl-6-oxo-10,10a-dihydro-7H-benzo[c]chromene-6a-carboxylic acid?
The IUPAC name of (6aS,10aS)-8,9-dimethyl-6-oxo-10,10a-dihydro-7H-benzo[c]chromene-6a-carboxylic acid (CID 11507325) is (6aS,10aS)-8,9-dimethyl-6-oxo-10,10a-dihydro-7H-benzo[c]chromene-6a-carboxylic acid.
What is the SMILES notation for (6aS,10aS)-8,9-dimethyl-6-oxo-10,10a-dihydro-7H-benzo[c]chromene-6a-carboxylic acid?
The canonical SMILES for (6aS,10aS)-8,9-dimethyl-6-oxo-10,10a-dihydro-7H-benzo[c]chromene-6a-carboxylic acid is CC1=C(C)C[C@]2(C(=O)O)C(=O)Oc3ccccc3[C@@H]2C1.
What is the InChIKey of (6aS,10aS)-8,9-dimethyl-6-oxo-10,10a-dihydro-7H-benzo[c]chromene-6a-carboxylic acid?
The InChIKey is XCWJNRBIENYHAM-LRDDRELGSA-N. The full InChI is InChI=1S/C16H16O4/c1-9-7-12-11-5-3-4-6-13(11)20-15(19)16(12,14(17)18)8-10(9)2/h3-6,12H,7-8H2,1-2H3,(H,17,18)/t12-,16-/m0/s1.
What are the key properties of (6aS,10aS)-8,9-dimethyl-6-oxo-10,10a-dihydro-7H-benzo[c]chromene-6a-carboxylic acid?
(6aS,10aS)-8,9-dimethyl-6-oxo-10,10a-dihydro-7H-benzo[c]chromene-6a-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,10aS)-8,9-dimethyl-6-oxo-10,10a-dihydro-7H-benzo[c]chromene-6a-carboxylic acid is sourced from PubChem (CID 11507325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).