3-ethoxy-6,9-dihydroxy-7-methoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione

C17H20O7 — CID 14259785

IUPAC3-ethoxy-6,9-dihydroxy-7-methoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione
SMILESCCOC1(C)CC2C(=O)c3c(O)c(OC)cc(O)c3C(=O)C2CO1
InChIInChI=1S/C17H20O7/c1-4-23-17(2)6-8-9(7-24-17)15(20)12-10(18)5-11(22-3)16(21)13(12)14(8)19/h5,8-9,18,21H,4,6-7H2,1-3H3
InChIKeyMDTAMBBLVWDZDG-UHFFFAOYSA-N
MW336.34 g/mol
LogP1.89
Rot. Bonds3

About 3-ethoxy-6,9-dihydroxy-7-methoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione

3-ethoxy-6,9-dihydroxy-7-methoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione (PubChem CID 14259785) has the molecular formula C17H20O7 and a molecular weight of 336.34 g/mol. Its IUPAC name is 3-ethoxy-6,9-dihydroxy-7-methoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione.

Molecular Properties

Compound Name3-ethoxy-6,9-dihydroxy-7-methoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione
PubChem CID14259785
Molecular FormulaC17H20O7
Molecular Weight336.34 g/mol
Exact Mass336.12
IUPAC Name3-ethoxy-6,9-dihydroxy-7-methoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione
SMILESCCOC1(C)CC2C(=O)c3c(O)c(OC)cc(O)c3C(=O)C2CO1
InChIInChI=1S/C17H20O7/c1-4-23-17(2)6-8-9(7-24-17)15(20)12-10(18)5-11(22-3)16(21)13(12)14(8)19/h5,8-9,18,21H,4,6-7H2,1-3H3
InChIKeyMDTAMBBLVWDZDG-UHFFFAOYSA-N
XLogP1.89
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 3-ethoxy-6,9-dihydroxy-7-methoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione with MolForge

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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
(3R,4aS,10aS)-3,6-dihydroxy-3,7,9-trimethoxy-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione
CID 163039511
3,7,9-trimethoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione
CID 50936715
2,3,5,8-tetrahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
CID 153366545
(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
(3S,5R,8Z)-12,15-dihydroxy-13-methoxy-5,9-dimethyl-4-oxatricyclo[9.4.0.03,5]pentadeca-1(11),8,12,14-tetraen-2-one
CID 139041129
11,14-dihydroxy-12-methoxy-17-methyl-6,8-dioxapentacyclo[7.7.1.02,7.05,17.010,15]heptadeca-10(15),11,13-trien-16-one
CID 162989017
4-amino-5-hydroxy-6-methoxy-2-methyl-2,3-dihydroinden-1-one
CID 15721806
8-hydroxy-3,6-dimethoxy-5-methyl-3,4-dihydronaphthalene-1,2-dione
CID 86060896
1-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168708638
8-hydroxy-5,6-dimethoxy-3-methyl-3,4-dihydroisochromen-1-one
CID 15677559
(4R,5R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyloxolan-2-one
CID 139193326

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-6,9-dihydroxy-7-methoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione?
The IUPAC name of 3-ethoxy-6,9-dihydroxy-7-methoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione (CID 14259785) is 3-ethoxy-6,9-dihydroxy-7-methoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione.
What is the SMILES notation for 3-ethoxy-6,9-dihydroxy-7-methoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione?
The canonical SMILES for 3-ethoxy-6,9-dihydroxy-7-methoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione is CCOC1(C)CC2C(=O)c3c(O)c(OC)cc(O)c3C(=O)C2CO1.
What is the InChIKey of 3-ethoxy-6,9-dihydroxy-7-methoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione?
The InChIKey is MDTAMBBLVWDZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O7/c1-4-23-17(2)6-8-9(7-24-17)15(20)12-10(18)5-11(22-3)16(21)13(12)14(8)19/h5,8-9,18,21H,4,6-7H2,1-3H3.
What are the key properties of 3-ethoxy-6,9-dihydroxy-7-methoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione?
3-ethoxy-6,9-dihydroxy-7-methoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione has a molecular weight of 336.34 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-6,9-dihydroxy-7-methoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione is sourced from PubChem (CID 14259785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).