3,7,9-trimethoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione

C17H20O6 — CID 50936715

IUPAC3,7,9-trimethoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione
SMILESCOc1cc(OC)c2c(c1)C(=O)C1CC(C)(OC)OCC1C2=O
InChIInChI=1S/C17H20O6/c1-17(22-4)7-11-12(8-23-17)16(19)14-10(15(11)18)5-9(20-2)6-13(14)21-3/h5-6,11-12H,7-8H2,1-4H3
InChIKeyXWDPPCCHTXTSRZ-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.10
Rot. Bonds3

About 3,7,9-trimethoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione

3,7,9-trimethoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione (PubChem CID 50936715) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is 3,7,9-trimethoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione.

Molecular Properties

Compound Name3,7,9-trimethoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione
PubChem CID50936715
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name3,7,9-trimethoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione
SMILESCOc1cc(OC)c2c(c1)C(=O)C1CC(C)(OC)OCC1C2=O
InChIInChI=1S/C17H20O6/c1-17(22-4)7-11-12(8-23-17)16(19)14-10(15(11)18)5-9(20-2)6-13(14)21-3/h5-6,11-12H,7-8H2,1-4H3
InChIKeyXWDPPCCHTXTSRZ-UHFFFAOYSA-N
XLogP2.10
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-6,9-dihydroxy-7-methoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione
CID 14259785
(3R,4aS,10aS)-3,6-dihydroxy-3,7,9-trimethoxy-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione
CID 163039511
(3S,4aR,10aR)-3,6,9-trihydroxy-7-methoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione
CID 162623801
(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
3-(3,5-dimethoxyphenyl)-6,8-dimethoxy-4,4-dimethyl-2,3-dihydronaphthalen-1-one
CID 19388236
1,11-dihydroxy-13-(hydroxymethyl)-3,5-dimethoxytricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 78070996
5,7-dimethoxy-3H-2-benzofuran-1-one
CID 7314397
[2-(hydroxymethyl)-5-(2,4,6-trimethoxyphenyl)-1,3-dioxan-2-yl]methanol
CID 132605134
[(3S,4S)-3-hydroxy-7,9-dimethoxy-3-methyl-5,10-dioxo-1,4-dihydrobenzo[g]isochromen-4-yl] nitrate
CID 139191021
1,3,8-trimethoxy-6-methylanthracene-9,10-dione
CID 7330510
4-hydroxy-6,8-dimethoxy-4-methyl-3-methylideneisochromen-1-one
CID 163078901
4,6-dimethoxy-3'-methylspiro[2-benzofuran-3,2'-oxolane]-1-one
CID 101062400

Frequently Asked Questions

What is the IUPAC name of 3,7,9-trimethoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione?
The IUPAC name of 3,7,9-trimethoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione (CID 50936715) is 3,7,9-trimethoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione.
What is the SMILES notation for 3,7,9-trimethoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione?
The canonical SMILES for 3,7,9-trimethoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione is COc1cc(OC)c2c(c1)C(=O)C1CC(C)(OC)OCC1C2=O.
What is the InChIKey of 3,7,9-trimethoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione?
The InChIKey is XWDPPCCHTXTSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O6/c1-17(22-4)7-11-12(8-23-17)16(19)14-10(15(11)18)5-9(20-2)6-13(14)21-3/h5-6,11-12H,7-8H2,1-4H3.
What are the key properties of 3,7,9-trimethoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione?
3,7,9-trimethoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione has a molecular weight of 320.34 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,9-trimethoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione is sourced from PubChem (CID 50936715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).