2-[(1R,3S)-5,10-dihydroxy-1,8-dimethyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid

C17H16O7 — CID 101237626

IUPAC2-[(1R,3S)-5,10-dihydroxy-1,8-dimethyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
SMILESCC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@@H](C)O[C@H](CC(=O)O)C3
InChIInChI=1S/C17H16O7/c1-6-3-10(18)13-14(15(6)21)17(23)12-7(2)24-8(5-11(19)20)4-9(12)16(13)22/h3,7-8,22-23H,4-5H2,1-2H3,(H,19,20)/t7-,8+/m1/s1
InChIKeyQMFYWDIWMUDQRE-SFYZADRCSA-N
MW332.31 g/mol
LogP1.90
Rot. Bonds2

About 2-[(1R,3S)-5,10-dihydroxy-1,8-dimethyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid

2-[(1R,3S)-5,10-dihydroxy-1,8-dimethyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid (PubChem CID 101237626) has the molecular formula C17H16O7 and a molecular weight of 332.31 g/mol. Its IUPAC name is 2-[(1R,3S)-5,10-dihydroxy-1,8-dimethyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,3S)-5,10-dihydroxy-1,8-dimethyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
PubChem CID101237626
Molecular FormulaC17H16O7
Molecular Weight332.31 g/mol
Exact Mass332.09
IUPAC Name2-[(1R,3S)-5,10-dihydroxy-1,8-dimethyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
SMILESCC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@@H](C)O[C@H](CC(=O)O)C3
InChIInChI=1S/C17H16O7/c1-6-3-10(18)13-14(15(6)21)17(23)12-7(2)24-8(5-11(19)20)4-9(12)16(13)22/h3,7-8,22-23H,4-5H2,1-2H3,(H,19,20)/t7-,8+/m1/s1
InChIKeyQMFYWDIWMUDQRE-SFYZADRCSA-N
XLogP1.90
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_D(1)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 2-[(1R,3S)-5,10-dihydroxy-1,8-dimethyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(1R,3S)-5,10-dihydroxy-1-methyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 10936479
methyl 2-(5,10-dihydroxy-1,9-dimethyl-4,11-dioxo-7,9-dihydro-6H-isochromeno[6,7-f]indazol-7-yl)acetate
CID 135750130
2-(2,5,6,11-tetrahydroxy-7,18-dimethyl-13,20-dioxo-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1,3(10),11,14(19)-tetraen-16-yl)acetic acid
CID 137071581
(1R,3S)-5,6,10-trihydroxy-7-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione
CID 162924594
2-[(1S,3S)-1-butyl-10-hydroxy-7-(methylamino)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 23250201
2-(1-methyl-9-nitroso-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid
CID 134503208
2-[8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-6,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 162876306
2-[(1S,9S,10S,16R,18R)-1,5,10,12,19-pentahydroxy-7,18-dimethyl-3,14-dioxo-8,17-dioxapentacyclo[14.2.2.02,15.04,13.06,11]icosa-2(15),4,6(11),12-tetraen-9-yl]acetic acid
CID 163052840
methyl 4,9-dihydroxy-2-methyl-5,8-dioxo-2,3-dihydrobenzo[f][1]benzofuran-7-carboxylate
CID 71436981
2-(7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl)acetic acid
CID 19794626
2-[(1S,3R)-9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetamide
CID 12803370
2-[(1R,3S)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 3084051

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S)-5,10-dihydroxy-1,8-dimethyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid?
The IUPAC name of 2-[(1R,3S)-5,10-dihydroxy-1,8-dimethyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid (CID 101237626) is 2-[(1R,3S)-5,10-dihydroxy-1,8-dimethyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid.
What is the SMILES notation for 2-[(1R,3S)-5,10-dihydroxy-1,8-dimethyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid?
The canonical SMILES for 2-[(1R,3S)-5,10-dihydroxy-1,8-dimethyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid is CC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@@H](C)O[C@H](CC(=O)O)C3.
What is the InChIKey of 2-[(1R,3S)-5,10-dihydroxy-1,8-dimethyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid?
The InChIKey is QMFYWDIWMUDQRE-SFYZADRCSA-N. The full InChI is InChI=1S/C17H16O7/c1-6-3-10(18)13-14(15(6)21)17(23)12-7(2)24-8(5-11(19)20)4-9(12)16(13)22/h3,7-8,22-23H,4-5H2,1-2H3,(H,19,20)/t7-,8+/m1/s1.
What are the key properties of 2-[(1R,3S)-5,10-dihydroxy-1,8-dimethyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid?
2-[(1R,3S)-5,10-dihydroxy-1,8-dimethyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid has a molecular weight of 332.31 g/mol, XLogP of 1.90, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S)-5,10-dihydroxy-1,8-dimethyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid is sourced from PubChem (CID 101237626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).