(1R,3S)-1-hydroxy-9-methoxy-3-methyl-7-propan-2-yloxy-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione

C18H20O6 — CID 154709449

IUPAC(1R,3S)-1-hydroxy-9-methoxy-3-methyl-7-propan-2-yloxy-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
SMILESCOc1cc(OC(C)C)cc2c1C(=O)C1=C(C[C@H](C)O[C@H]1O)C2=O
InChIInChI=1S/C18H20O6/c1-8(2)23-10-6-12-14(13(7-10)22-4)17(20)15-11(16(12)19)5-9(3)24-18(15)21/h6-9,18,21H,5H2,1-4H3/t9-,18+/m0/s1
InChIKeyGTDFMHACKFCSQD-NIVTXAMTSA-N
MW332.35 g/mol
LogP2.29
Rot. Bonds3

About (1R,3S)-1-hydroxy-9-methoxy-3-methyl-7-propan-2-yloxy-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione

(1R,3S)-1-hydroxy-9-methoxy-3-methyl-7-propan-2-yloxy-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione (PubChem CID 154709449) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is (1R,3S)-1-hydroxy-9-methoxy-3-methyl-7-propan-2-yloxy-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione.

Molecular Properties

Compound Name(1R,3S)-1-hydroxy-9-methoxy-3-methyl-7-propan-2-yloxy-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
PubChem CID154709449
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Name(1R,3S)-1-hydroxy-9-methoxy-3-methyl-7-propan-2-yloxy-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
SMILESCOc1cc(OC(C)C)cc2c1C(=O)C1=C(C[C@H](C)O[C@H]1O)C2=O
InChIInChI=1S/C18H20O6/c1-8(2)23-10-6-12-14(13(7-10)22-4)17(20)15-11(16(12)19)5-9(3)24-18(15)21/h6-9,18,21H,5H2,1-4H3/t9-,18+/m0/s1
InChIKeyGTDFMHACKFCSQD-NIVTXAMTSA-N
XLogP2.29
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 52.29
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)-1,9-dimethoxy-3-methyl-7-propan-2-yloxy-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 154709448
(3S)-3-methyl-7,9-di(propan-2-yloxy)-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 25033914
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,3R)-6-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 162931023
(1R,3S)-6-tert-butyl-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 46228311
(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
1,3,8-trimethoxy-6-methylanthracene-9,10-dione
CID 7330510
(1S)-1,7,9-trimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione
CID 163003682
(3S)-10-hydroxy-3-methyl-7,9-di(propan-2-yloxy)-3,4-dihydrobenzo[g]isochromen-1-one
CID 25033913
11-hydroxy-7,9-dimethoxy-3-methyl-3H-naphtho[3,2-f][2]benzofuran-1,5,10-trione
CID 11046434
[(3S,4S)-3-hydroxy-7,9-dimethoxy-3-methyl-5,10-dioxo-1,4-dihydrobenzo[g]isochromen-4-yl] nitrate
CID 139191021
2,3-diethyl-5,7-dimethoxynaphthalene-1,4-dione
CID 101063620

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1-hydroxy-9-methoxy-3-methyl-7-propan-2-yloxy-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
The IUPAC name of (1R,3S)-1-hydroxy-9-methoxy-3-methyl-7-propan-2-yloxy-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione (CID 154709449) is (1R,3S)-1-hydroxy-9-methoxy-3-methyl-7-propan-2-yloxy-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione.
What is the SMILES notation for (1R,3S)-1-hydroxy-9-methoxy-3-methyl-7-propan-2-yloxy-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
The canonical SMILES for (1R,3S)-1-hydroxy-9-methoxy-3-methyl-7-propan-2-yloxy-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione is COc1cc(OC(C)C)cc2c1C(=O)C1=C(C[C@H](C)O[C@H]1O)C2=O.
What is the InChIKey of (1R,3S)-1-hydroxy-9-methoxy-3-methyl-7-propan-2-yloxy-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
The InChIKey is GTDFMHACKFCSQD-NIVTXAMTSA-N. The full InChI is InChI=1S/C18H20O6/c1-8(2)23-10-6-12-14(13(7-10)22-4)17(20)15-11(16(12)19)5-9(3)24-18(15)21/h6-9,18,21H,5H2,1-4H3/t9-,18+/m0/s1.
What are the key properties of (1R,3S)-1-hydroxy-9-methoxy-3-methyl-7-propan-2-yloxy-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
(1R,3S)-1-hydroxy-9-methoxy-3-methyl-7-propan-2-yloxy-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione has a molecular weight of 332.35 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1-hydroxy-9-methoxy-3-methyl-7-propan-2-yloxy-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione is sourced from PubChem (CID 154709449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).