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

C17H16O6 — CID 163003682

IUPAC(1S)-1,7,9-trimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione
SMILESCOc1cc(OC)c2c(c1)C(=O)C1=C(C2=O)[C@@H](OC)OC(C)=C1
InChIInChI=1S/C17H16O6/c1-8-5-10-14(17(22-4)23-8)16(19)13-11(15(10)18)6-9(20-2)7-12(13)21-3/h5-7,17H,1-4H3/t17-/m0/s1
InChIKeyIPKDSLXIMFWSQA-KRWDZBQOSA-N
MW316.31 g/mol
LogP2.29
Rot. Bonds3

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

(1S)-1,7,9-trimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione (PubChem CID 163003682) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is (1S)-1,7,9-trimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione.

Molecular Properties

Compound Name(1S)-1,7,9-trimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione
PubChem CID163003682
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Name(1S)-1,7,9-trimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione
SMILESCOc1cc(OC)c2c(c1)C(=O)C1=C(C2=O)[C@@H](OC)OC(C)=C1
InChIInChI=1S/C17H16O6/c1-8-5-10-14(17(22-4)23-8)16(19)13-11(15(10)18)6-9(20-2)7-12(13)21-3/h5-7,17H,1-4H3/t17-/m0/s1
InChIKeyIPKDSLXIMFWSQA-KRWDZBQOSA-N
XLogP2.29
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S)-9-hydroxy-1,7-dimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione
CID 139038584
1-(3-hydroxypropoxy)-7,9-dimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione
CID 57343418
1,3,8-trimethoxy-6-methylanthracene-9,10-dione
CID 7330510
(1R,3S)-1,9-dimethoxy-3-methyl-7-propan-2-yloxy-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 154709448
2,3-diethyl-5,7-dimethoxynaphthalene-1,4-dione
CID 101063620
11-hydroxy-7,9-dimethoxy-3-methyl-3H-naphtho[3,2-f][2]benzofuran-1,5,10-trione
CID 11046434
8-hydroxy-1,3-dimethoxyanthracene-9,10-dione
CID 158328422
3-(2-bromoethyl)-1,6,8-trimethoxyanthracene-9,10-dione
CID 174622145
1,6,8-trimethoxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid
CID 11394165
3-(ethylaminomethyl)-1,6,8-trimethoxyanthracene-9,10-dione
CID 14563125
ethyl 5,7-dimethoxy-1,4-dioxonaphthalene-2-carboxylate
CID 102153258
2-butyl-5,7-dimethoxynaphthalene-1,4-dione
CID 10683720

Frequently Asked Questions

What is the IUPAC name of (1S)-1,7,9-trimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione?
The IUPAC name of (1S)-1,7,9-trimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione (CID 163003682) is (1S)-1,7,9-trimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione.
What is the SMILES notation for (1S)-1,7,9-trimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione?
The canonical SMILES for (1S)-1,7,9-trimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione is COc1cc(OC)c2c(c1)C(=O)C1=C(C2=O)[C@@H](OC)OC(C)=C1.
What is the InChIKey of (1S)-1,7,9-trimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione?
The InChIKey is IPKDSLXIMFWSQA-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H16O6/c1-8-5-10-14(17(22-4)23-8)16(19)13-11(15(10)18)6-9(20-2)7-12(13)21-3/h5-7,17H,1-4H3/t17-/m0/s1.
What are the key properties of (1S)-1,7,9-trimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione?
(1S)-1,7,9-trimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione has a molecular weight of 316.31 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1,7,9-trimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione is sourced from PubChem (CID 163003682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).