(1R,3R)-6-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione

C17H18O6 — CID 162931023

IUPAC(1R,3R)-6-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
SMILESCOc1cc(OC)c2c(c1O)C(=O)C1=C(C2=O)[C@@H](C)O[C@H](C)C1
InChIInChI=1S/C17H18O6/c1-7-5-9-12(8(2)23-7)17(20)13-10(21-3)6-11(22-4)16(19)14(13)15(9)18/h6-8,19H,5H2,1-4H3/t7-,8-/m1/s1
InChIKeyWHBCVTVKNXFICH-HTQZYQBOSA-N
MW318.33 g/mol
LogP2.28
Rot. Bonds2

About (1R,3R)-6-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione

(1R,3R)-6-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione (PubChem CID 162931023) has the molecular formula C17H18O6 and a molecular weight of 318.33 g/mol. Its IUPAC name is (1R,3R)-6-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione.

Molecular Properties

Compound Name(1R,3R)-6-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
PubChem CID162931023
Molecular FormulaC17H18O6
Molecular Weight318.33 g/mol
Exact Mass318.11
IUPAC Name(1R,3R)-6-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
SMILESCOc1cc(OC)c2c(c1O)C(=O)C1=C(C2=O)[C@@H](C)O[C@H](C)C1
InChIInChI=1S/C17H18O6/c1-7-5-9-12(8(2)23-7)17(20)13-10(21-3)6-11(22-4)16(19)14(13)15(9)18/h6-8,19H,5H2,1-4H3/t7-,8-/m1/s1
InChIKeyWHBCVTVKNXFICH-HTQZYQBOSA-N
XLogP2.28
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R,3S)-6-tert-butyl-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 46228311
6-(4,5-dihydroxy-2-methoxy-7-methyl-9,10-dioxoanthracen-1-yl)-9-hydroxy-7-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 162848371
(1R,3S)-1-hydroxy-9-methoxy-3-methyl-7-propan-2-yloxy-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 154709449
(3S)-7,9-dimethoxy-3,6-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 170989882
(1R,3S)-1,9-dimethoxy-3-methyl-7-propan-2-yloxy-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 154709448
(1R,3S)-5,6,10-trihydroxy-7-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione
CID 162924594
(2,8-diacetyloxy-3,5-dihydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-1-yl) acetate
CID 627112
5,7,9-trimethoxy-1,3-dimethyl-5-(1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-3,4-dihydro-1H-benzo[g]isochromen-10-one
CID 163116486
methyl 2-[(1R,3R)-6-methoxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 10088004
2,3,5,8-tetrahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
CID 153366545
(2R,3R,4R)-2,3,4,8-tetrahydroxy-6-methoxy-3-methyl-5-[(6R,7R,8R)-4,6,7,8-tetrahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]-2,4-dihydro-1H-anthracene-9,10-dione
CID 57332378
(4R,5R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyloxolan-2-one
CID 139193326

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-6-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
The IUPAC name of (1R,3R)-6-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione (CID 162931023) is (1R,3R)-6-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione.
What is the SMILES notation for (1R,3R)-6-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
The canonical SMILES for (1R,3R)-6-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione is COc1cc(OC)c2c(c1O)C(=O)C1=C(C2=O)[C@@H](C)O[C@H](C)C1.
What is the InChIKey of (1R,3R)-6-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
The InChIKey is WHBCVTVKNXFICH-HTQZYQBOSA-N. The full InChI is InChI=1S/C17H18O6/c1-7-5-9-12(8(2)23-7)17(20)13-10(21-3)6-11(22-4)16(19)14(13)15(9)18/h6-8,19H,5H2,1-4H3/t7-,8-/m1/s1.
What are the key properties of (1R,3R)-6-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
(1R,3R)-6-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione has a molecular weight of 318.33 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-6-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione is sourced from PubChem (CID 162931023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).