(1R,3S)-5,6,10-trihydroxy-7-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione

C16H16O7 — CID 162924594

IUPAC(1R,3S)-5,6,10-trihydroxy-7-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione
SMILESCOC1=C(O)c2c(O)c3c(c(O)c2C(=O)C1=O)[C@@H](C)O[C@@H](C)C3
InChIInChI=1S/C16H16O7/c1-5-4-7-8(6(2)23-5)12(18)10-9(11(7)17)14(20)16(22-3)15(21)13(10)19/h5-6,17-18,20H,4H2,1-3H3/t5-,6+/m0/s1
InChIKeyXUALFHRTZHBZFR-NTSWFWBYSA-N
MW320.30 g/mol
LogP1.76
Rot. Bonds1

About (1R,3S)-5,6,10-trihydroxy-7-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione

(1R,3S)-5,6,10-trihydroxy-7-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione (PubChem CID 162924594) has the molecular formula C16H16O7 and a molecular weight of 320.30 g/mol. Its IUPAC name is (1R,3S)-5,6,10-trihydroxy-7-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione.

Molecular Properties

Compound Name(1R,3S)-5,6,10-trihydroxy-7-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione
PubChem CID162924594
Molecular FormulaC16H16O7
Molecular Weight320.30 g/mol
Exact Mass320.09
IUPAC Name(1R,3S)-5,6,10-trihydroxy-7-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione
SMILESCOC1=C(O)c2c(O)c3c(c(O)c2C(=O)C1=O)[C@@H](C)O[C@@H](C)C3
InChIInChI=1S/C16H16O7/c1-5-4-7-8(6(2)23-5)12(18)10-9(11(7)17)14(20)16(22-3)15(21)13(10)19/h5-6,17-18,20H,4H2,1-3H3/t5-,6+/m0/s1
InChIKeyXUALFHRTZHBZFR-NTSWFWBYSA-N
XLogP1.76
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

(1R,3R)-6-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 162931023
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
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
6-[5,10-dihydroxy-1,3-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-1H-benzo[g]isochromen-9-yl]-4,7,10-trihydroxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione
CID 162878164
(1S,3S)-5,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene
CID 101024158
(11S,13S,15S)-2,9-dihydroxy-6-methoxy-13-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-4,7,17-trione
CID 139589590
(1S,3S)-5,9,10-trimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene
CID 25111421
5,7-dichloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 101281145
methyl 4,9-dihydroxy-2-methyl-5,8-dioxo-2,3-dihydrobenzo[f][1]benzofuran-7-carboxylate
CID 71436981
(19S)-5,15,19,22-tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),4,6(14),15-tetraene-3,9,17-trione
CID 146157893
6,8,10,11-tetrahydroxy-1-methoxy-12-methylidene-7,8,9,10-tetrahydrotetracen-5-one
CID 174344250

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-5,6,10-trihydroxy-7-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione?
The IUPAC name of (1R,3S)-5,6,10-trihydroxy-7-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione (CID 162924594) is (1R,3S)-5,6,10-trihydroxy-7-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione.
What is the SMILES notation for (1R,3S)-5,6,10-trihydroxy-7-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione?
The canonical SMILES for (1R,3S)-5,6,10-trihydroxy-7-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione is COC1=C(O)c2c(O)c3c(c(O)c2C(=O)C1=O)[C@@H](C)O[C@@H](C)C3.
What is the InChIKey of (1R,3S)-5,6,10-trihydroxy-7-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione?
The InChIKey is XUALFHRTZHBZFR-NTSWFWBYSA-N. The full InChI is InChI=1S/C16H16O7/c1-5-4-7-8(6(2)23-5)12(18)10-9(11(7)17)14(20)16(22-3)15(21)13(10)19/h5-6,17-18,20H,4H2,1-3H3/t5-,6+/m0/s1.
What are the key properties of (1R,3S)-5,6,10-trihydroxy-7-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione?
(1R,3S)-5,6,10-trihydroxy-7-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione has a molecular weight of 320.30 g/mol, XLogP of 1.76, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-5,6,10-trihydroxy-7-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione is sourced from PubChem (CID 162924594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).