(1S)-9-hydroxy-1,7-dimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione

C16H14O6 — CID 139038584

IUPAC(1S)-9-hydroxy-1,7-dimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione
SMILESCOc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@@H](OC)OC(C)=C1
InChIInChI=1S/C16H14O6/c1-7-4-9-13(16(21-3)22-7)15(19)12-10(14(9)18)5-8(20-2)6-11(12)17/h4-6,16-17H,1-3H3/t16-/m0/s1
InChIKeyVLFQJYYELRNWFO-INIZCTEOSA-N
MW302.28 g/mol
LogP1.98
Rot. Bonds2

About (1S)-9-hydroxy-1,7-dimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione

(1S)-9-hydroxy-1,7-dimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione (PubChem CID 139038584) has the molecular formula C16H14O6 and a molecular weight of 302.28 g/mol. Its IUPAC name is (1S)-9-hydroxy-1,7-dimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione.

Molecular Properties

Compound Name(1S)-9-hydroxy-1,7-dimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione
PubChem CID139038584
Molecular FormulaC16H14O6
Molecular Weight302.28 g/mol
Exact Mass302.08
IUPAC Name(1S)-9-hydroxy-1,7-dimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione
SMILESCOc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@@H](OC)OC(C)=C1
InChIInChI=1S/C16H14O6/c1-7-4-9-13(16(21-3)22-7)15(19)12-10(14(9)18)5-8(20-2)6-11(12)17/h4-6,16-17H,1-3H3/t16-/m0/s1
InChIKeyVLFQJYYELRNWFO-INIZCTEOSA-N
XLogP1.98
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 51.98
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

(1S)-1,7,9-trimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione
CID 163003682
1-(3-hydroxypropoxy)-7,9-dimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione
CID 57343418
8-hydroxy-6-methoxybenzo[f][2]benzofuran-4,9-dione
CID 70686001
3,8-dihydroxy-2,6-dimethoxy-1-methylanthracene-9,10-dione
CID 163064188
1-hydroxy-6-methoxy-3,8-dimethylanthracene-9,10-dione
CID 59981445
4,5-dihydroxy-7-methoxy-9,10-dioxoanthracene-2-carbaldehyde
CID 15559229
3,4,8-trihydroxy-6-methoxynaphthalene-1,2-dione
CID 137321737
(1S,2R,3S,4S)-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
CID 57380811
2,3,8-trihydroxy-6-methoxy-1-(methoxymethyl)anthracene-9,10-dione
CID 91370170
6-(dibromomethyl)-1-hydroxy-3,8-dimethoxyanthracene-9,10-dione
CID 14563117
(1R,2R,3S,4R)-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione;(1R,2R)-1,2,5-trihydroxy-7-methoxy-2-methyl-1H-anthracene-9,10-dione
CID 158690560
(1S,2R,3R,4R)-1,3,4,8-tetrahydroxy-6-methoxy-2,3-dimethyl-2,4-dihydro-1H-anthracene-9,10-dione;(1R,2R)-1,2,5-trihydroxy-7-methoxy-2-methyl-1H-anthracene-9,10-dione
CID 157130895

Frequently Asked Questions

What is the IUPAC name of (1S)-9-hydroxy-1,7-dimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione?
The IUPAC name of (1S)-9-hydroxy-1,7-dimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione (CID 139038584) is (1S)-9-hydroxy-1,7-dimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione.
What is the SMILES notation for (1S)-9-hydroxy-1,7-dimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione?
The canonical SMILES for (1S)-9-hydroxy-1,7-dimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione is COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@@H](OC)OC(C)=C1.
What is the InChIKey of (1S)-9-hydroxy-1,7-dimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione?
The InChIKey is VLFQJYYELRNWFO-INIZCTEOSA-N. The full InChI is InChI=1S/C16H14O6/c1-7-4-9-13(16(21-3)22-7)15(19)12-10(14(9)18)5-8(20-2)6-11(12)17/h4-6,16-17H,1-3H3/t16-/m0/s1.
What are the key properties of (1S)-9-hydroxy-1,7-dimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione?
(1S)-9-hydroxy-1,7-dimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione has a molecular weight of 302.28 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-9-hydroxy-1,7-dimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione is sourced from PubChem (CID 139038584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).