2-[(1R,3R,4aS,10aR)-4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid

C16H16O8 — CID 95790060

IUPAC2-[(1R,3R,4aS,10aR)-4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
SMILESC[C@H]1O[C@@H](CC(=O)O)C[C@@]2(O)C(=O)c3cccc(O)c3C(=O)[C@@]12O
InChIInChI=1S/C16H16O8/c1-7-16(23)14(21)12-9(3-2-4-10(12)17)13(20)15(16,22)6-8(24-7)5-11(18)19/h2-4,7-8,17,22-23H,5-6H2,1H3,(H,18,19)/t7-,8+,15-,16+/m1/s1
InChIKeyJJKCJXIYVNHIOS-HUTZYBSFSA-N
MW336.30 g/mol
LogP-0.11
Rot. Bonds2

About 2-[(1R,3R,4aS,10aR)-4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid

2-[(1R,3R,4aS,10aR)-4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid (PubChem CID 95790060) has the molecular formula C16H16O8 and a molecular weight of 336.30 g/mol. Its IUPAC name is 2-[(1R,3R,4aS,10aR)-4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,3R,4aS,10aR)-4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
PubChem CID95790060
Molecular FormulaC16H16O8
Molecular Weight336.30 g/mol
Exact Mass336.08
IUPAC Name2-[(1R,3R,4aS,10aR)-4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
SMILESC[C@H]1O[C@@H](CC(=O)O)C[C@@]2(O)C(=O)c3cccc(O)c3C(=O)[C@@]12O
InChIInChI=1S/C16H16O8/c1-7-16(23)14(21)12-9(3-2-4-10(12)17)13(20)15(16,22)6-8(24-7)5-11(18)19/h2-4,7-8,17,22-23H,5-6H2,1H3,(H,18,19)/t7-,8+,15-,16+/m1/s1
InChIKeyJJKCJXIYVNHIOS-HUTZYBSFSA-N
XLogP-0.11
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

Analyze 2-[(1R,3R,4aS,10aR)-4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid with MolForge

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Related Compounds

(1R,3S,4aR,10aR)-4a,9,10a-trihydroxy-3-(2-hydroxyethyl)-1-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 162812848
2-[(1R,10R,11S,13R)-7-hydroxy-11-methyl-2,9-dioxo-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid
CID 98052014
2-[(1S,10S,11S,13S)-7-hydroxy-11-methyl-2,9-dioxo-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid
CID 124853646
2-[(1S,3R,4aR,10aS)-9,10a-dihydroxy-1-methyl-5,10-dioxo-1,3,4,4a-tetrahydrobenzo[g]isochromen-3-yl]acetic acid
CID 12804717
2-[(1S,3R,10aS)-9,10a-dihydroxy-1-methyl-5,10-dioxo-1,3,4,4a-tetrahydrobenzo[g]isochromen-3-yl]acetic acid
CID 162918404
2-[(1S,3R,4aS,10aR)-9,10a-dihydroxy-1-methyl-5,10-dioxo-1,3,4,4a-tetrahydrobenzo[g]isochromen-3-yl]acetic acid
CID 3055649
methyl 2-[(1S,3S,4aR,10aS)-4a-[[(1S,3S,4aS,10aS)-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-4a-yl]sulfanyl]-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 162895162
methyl 2-[(1S,3S,4aR,10aR)-4a-[[(1S,3S,4aR,10aR)-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-4a-yl]sulfanyl]-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 162895163
methyl 2-[(1S,3S,4aS,10aR)-4a-[[(1S,3S,4aR,10aR)-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-4a-yl]sulfanyl]-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 162895164
2-[3-[4a-[[3-(carboxymethyl)-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-4a-yl]sulfanyl]-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]propoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 163138139
2-[(10R,11R,13S)-7-hydroxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid
CID 162864519
methyl 6-[2-[4a-[[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-4a-yl]sulfanyl]-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 162814220

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R,4aS,10aR)-4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid?
The IUPAC name of 2-[(1R,3R,4aS,10aR)-4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid (CID 95790060) is 2-[(1R,3R,4aS,10aR)-4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid.
What is the SMILES notation for 2-[(1R,3R,4aS,10aR)-4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid?
The canonical SMILES for 2-[(1R,3R,4aS,10aR)-4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid is C[C@H]1O[C@@H](CC(=O)O)C[C@@]2(O)C(=O)c3cccc(O)c3C(=O)[C@@]12O.
What is the InChIKey of 2-[(1R,3R,4aS,10aR)-4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid?
The InChIKey is JJKCJXIYVNHIOS-HUTZYBSFSA-N. The full InChI is InChI=1S/C16H16O8/c1-7-16(23)14(21)12-9(3-2-4-10(12)17)13(20)15(16,22)6-8(24-7)5-11(18)19/h2-4,7-8,17,22-23H,5-6H2,1H3,(H,18,19)/t7-,8+,15-,16+/m1/s1.
What are the key properties of 2-[(1R,3R,4aS,10aR)-4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid?
2-[(1R,3R,4aS,10aR)-4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid has a molecular weight of 336.30 g/mol, XLogP of -0.11, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R,4aS,10aR)-4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid is sourced from PubChem (CID 95790060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).