(3R,4aS,10aS)-3,6-dihydroxy-3,7,9-trimethoxy-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione

C16H18O8 — CID 163039511

IUPAC(3R,4aS,10aS)-3,6-dihydroxy-3,7,9-trimethoxy-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione
SMILESCOc1cc(OC)c2c(c1O)C(=O)[C@H]1C[C@@](O)(OC)OC[C@H]1C2=O
InChIInChI=1S/C16H18O8/c1-21-9-4-10(22-2)15(19)12-11(9)14(18)8-6-24-16(20,23-3)5-7(8)13(12)17/h4,7-8,19-20H,5-6H2,1-3H3/t7-,8+,16+/m0/s1
InChIKeyCMNSGXGAENGZDE-BVEWNFNHSA-N
MW338.31 g/mol
LogP0.73
Rot. Bonds3

About (3R,4aS,10aS)-3,6-dihydroxy-3,7,9-trimethoxy-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione

(3R,4aS,10aS)-3,6-dihydroxy-3,7,9-trimethoxy-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione (PubChem CID 163039511) has the molecular formula C16H18O8 and a molecular weight of 338.31 g/mol. Its IUPAC name is (3R,4aS,10aS)-3,6-dihydroxy-3,7,9-trimethoxy-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione.

Molecular Properties

Compound Name(3R,4aS,10aS)-3,6-dihydroxy-3,7,9-trimethoxy-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione
PubChem CID163039511
Molecular FormulaC16H18O8
Molecular Weight338.31 g/mol
Exact Mass338.10
IUPAC Name(3R,4aS,10aS)-3,6-dihydroxy-3,7,9-trimethoxy-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione
SMILESCOc1cc(OC)c2c(c1O)C(=O)[C@H]1C[C@@](O)(OC)OC[C@H]1C2=O
InChIInChI=1S/C16H18O8/c1-21-9-4-10(22-2)15(19)12-11(9)14(18)8-6-24-16(20,23-3)5-7(8)13(12)17/h4,7-8,19-20H,5-6H2,1-3H3/t7-,8+,16+/m0/s1
InChIKeyCMNSGXGAENGZDE-BVEWNFNHSA-N
XLogP0.73
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3S,4aR,10aR)-3,6,9-trihydroxy-7-methoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione
CID 162623801
3-ethoxy-6,9-dihydroxy-7-methoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione
CID 14259785
3,7,9-trimethoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione
CID 50936715
(1R,3R)-6-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 162931023
3,4,8,9-tetrahydroxy-6-methoxy-3-methyl-7-(1,5,6,9-tetrahydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-2,4-dihydroanthracen-1-one
CID 102147506
(1R,9R,12S,14R)-6-hydroxy-4-methoxy-12-methyl-11,15-dioxatetracyclo[10.2.1.02,7.09,14]pentadeca-2(7),3,5-trien-8-one
CID 156581085
4,6-dimethoxy-2-(1,3,5-triazin-2-yl)benzene-1,3-diol
CID 175313595
(4R,5R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyloxolan-2-one
CID 139193326
4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyloxolan-2-one
CID 72785168
2,3,5,8-tetrahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
CID 153366545
(6R,8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-ol
CID 6993170
(2,8-diacetyloxy-3,5-dihydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-1-yl) acetate
CID 627112

Frequently Asked Questions

What is the IUPAC name of (3R,4aS,10aS)-3,6-dihydroxy-3,7,9-trimethoxy-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione?
The IUPAC name of (3R,4aS,10aS)-3,6-dihydroxy-3,7,9-trimethoxy-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione (CID 163039511) is (3R,4aS,10aS)-3,6-dihydroxy-3,7,9-trimethoxy-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione.
What is the SMILES notation for (3R,4aS,10aS)-3,6-dihydroxy-3,7,9-trimethoxy-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione?
The canonical SMILES for (3R,4aS,10aS)-3,6-dihydroxy-3,7,9-trimethoxy-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione is COc1cc(OC)c2c(c1O)C(=O)[C@H]1C[C@@](O)(OC)OC[C@H]1C2=O.
What is the InChIKey of (3R,4aS,10aS)-3,6-dihydroxy-3,7,9-trimethoxy-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione?
The InChIKey is CMNSGXGAENGZDE-BVEWNFNHSA-N. The full InChI is InChI=1S/C16H18O8/c1-21-9-4-10(22-2)15(19)12-11(9)14(18)8-6-24-16(20,23-3)5-7(8)13(12)17/h4,7-8,19-20H,5-6H2,1-3H3/t7-,8+,16+/m0/s1.
What are the key properties of (3R,4aS,10aS)-3,6-dihydroxy-3,7,9-trimethoxy-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione?
(3R,4aS,10aS)-3,6-dihydroxy-3,7,9-trimethoxy-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione has a molecular weight of 338.31 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,10aS)-3,6-dihydroxy-3,7,9-trimethoxy-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione is sourced from PubChem (CID 163039511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).