2-[(1S,3R,10aS)-9,10a-dihydroxy-1-methyl-5,10-dioxo-1,3,4,4a-tetrahydrobenzo[g]isochromen-3-yl]acetic acid

C16H16O7 — CID 162918404

IUPAC2-[(1S,3R,10aS)-9,10a-dihydroxy-1-methyl-5,10-dioxo-1,3,4,4a-tetrahydrobenzo[g]isochromen-3-yl]acetic acid
SMILESC[C@@H]1O[C@@H](CC(=O)O)CC2C(=O)c3cccc(O)c3C(=O)[C@]21O
InChIInChI=1S/C16H16O7/c1-7-16(22)10(5-8(23-7)6-12(18)19)14(20)9-3-2-4-11(17)13(9)15(16)21/h2-4,7-8,10,17,22H,5-6H2,1H3,(H,18,19)/t7-,8+,10?,16+/m0/s1
InChIKeyIRFITFGOKXSNHV-IEVRCVOUSA-N
MW320.30 g/mol
LogP0.77
Rot. Bonds2

About 2-[(1S,3R,10aS)-9,10a-dihydroxy-1-methyl-5,10-dioxo-1,3,4,4a-tetrahydrobenzo[g]isochromen-3-yl]acetic acid

2-[(1S,3R,10aS)-9,10a-dihydroxy-1-methyl-5,10-dioxo-1,3,4,4a-tetrahydrobenzo[g]isochromen-3-yl]acetic acid (PubChem CID 162918404) has the molecular formula C16H16O7 and a molecular weight of 320.30 g/mol. Its IUPAC name is 2-[(1S,3R,10aS)-9,10a-dihydroxy-1-methyl-5,10-dioxo-1,3,4,4a-tetrahydrobenzo[g]isochromen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,3R,10aS)-9,10a-dihydroxy-1-methyl-5,10-dioxo-1,3,4,4a-tetrahydrobenzo[g]isochromen-3-yl]acetic acid
PubChem CID162918404
Molecular FormulaC16H16O7
Molecular Weight320.30 g/mol
Exact Mass320.09
IUPAC Name2-[(1S,3R,10aS)-9,10a-dihydroxy-1-methyl-5,10-dioxo-1,3,4,4a-tetrahydrobenzo[g]isochromen-3-yl]acetic acid
SMILESC[C@@H]1O[C@@H](CC(=O)O)CC2C(=O)c3cccc(O)c3C(=O)[C@]21O
InChIInChI=1S/C16H16O7/c1-7-16(22)10(5-8(23-7)6-12(18)19)14(20)9-3-2-4-11(17)13(9)15(16)21/h2-4,7-8,10,17,22H,5-6H2,1H3,(H,18,19)/t7-,8+,10?,16+/m0/s1
InChIKeyIRFITFGOKXSNHV-IEVRCVOUSA-N
XLogP0.77
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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,4aS,10aR)-9,10a-dihydroxy-1-methyl-5,10-dioxo-1,3,4,4a-tetrahydrobenzo[g]isochromen-3-yl]acetic acid
CID 3055649
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
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-[(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 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
(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-[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-[(1R,13S,14S,23S,25S)-9,20-dihydroxy-23-methyl-15,22-dioxo-12,24-dioxahexacyclo[11.9.3.01,14.02,11.05,10.016,21]pentacosa-2(11),3,5(10),6,8,16(21),17,19-octaen-25-yl]acetic acid
CID 177473162

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,10aS)-9,10a-dihydroxy-1-methyl-5,10-dioxo-1,3,4,4a-tetrahydrobenzo[g]isochromen-3-yl]acetic acid?
The IUPAC name of 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) is 2-[(1S,3R,10aS)-9,10a-dihydroxy-1-methyl-5,10-dioxo-1,3,4,4a-tetrahydrobenzo[g]isochromen-3-yl]acetic acid.
What is the SMILES notation for 2-[(1S,3R,10aS)-9,10a-dihydroxy-1-methyl-5,10-dioxo-1,3,4,4a-tetrahydrobenzo[g]isochromen-3-yl]acetic acid?
The canonical SMILES for 2-[(1S,3R,10aS)-9,10a-dihydroxy-1-methyl-5,10-dioxo-1,3,4,4a-tetrahydrobenzo[g]isochromen-3-yl]acetic acid is C[C@@H]1O[C@@H](CC(=O)O)CC2C(=O)c3cccc(O)c3C(=O)[C@]21O.
What is the InChIKey of 2-[(1S,3R,10aS)-9,10a-dihydroxy-1-methyl-5,10-dioxo-1,3,4,4a-tetrahydrobenzo[g]isochromen-3-yl]acetic acid?
The InChIKey is IRFITFGOKXSNHV-IEVRCVOUSA-N. The full InChI is InChI=1S/C16H16O7/c1-7-16(22)10(5-8(23-7)6-12(18)19)14(20)9-3-2-4-11(17)13(9)15(16)21/h2-4,7-8,10,17,22H,5-6H2,1H3,(H,18,19)/t7-,8+,10?,16+/m0/s1.
What are the key properties of 2-[(1S,3R,10aS)-9,10a-dihydroxy-1-methyl-5,10-dioxo-1,3,4,4a-tetrahydrobenzo[g]isochromen-3-yl]acetic acid?
2-[(1S,3R,10aS)-9,10a-dihydroxy-1-methyl-5,10-dioxo-1,3,4,4a-tetrahydrobenzo[g]isochromen-3-yl]acetic acid has a molecular weight of 320.30 g/mol, XLogP of 0.77, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,10aS)-9,10a-dihydroxy-1-methyl-5,10-dioxo-1,3,4,4a-tetrahydrobenzo[g]isochromen-3-yl]acetic acid is sourced from PubChem (CID 162918404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).