7-methoxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12,17-tetrone

C21H14O6 — CID 74052407

IUPAC7-methoxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12,17-tetrone
SMILESCOC1=CC(=O)c2cc3c(cc2C1=O)C(=O)c1occ2c1C3(C)CCC2=O
InChIInChI=1S/C21H14O6/c1-21-4-3-14(22)12-8-27-20(17(12)21)19(25)11-5-10-9(6-13(11)21)15(23)7-16(26-2)18(10)24/h5-8H,3-4H2,1-2H3
InChIKeyPMWOBGBLDUHMIY-UHFFFAOYSA-N
MW362.34 g/mol
LogP3.02
Rot. Bonds1

About 7-methoxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12,17-tetrone

7-methoxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12,17-tetrone (PubChem CID 74052407) has the molecular formula C21H14O6 and a molecular weight of 362.34 g/mol. Its IUPAC name is 7-methoxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12,17-tetrone.

Molecular Properties

Compound Name7-methoxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12,17-tetrone
PubChem CID74052407
Molecular FormulaC21H14O6
Molecular Weight362.34 g/mol
Exact Mass362.08
IUPAC Name7-methoxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12,17-tetrone
SMILESCOC1=CC(=O)c2cc3c(cc2C1=O)C(=O)c1occ2c1C3(C)CCC2=O
InChIInChI=1S/C21H14O6/c1-21-4-3-14(22)12-8-27-20(17(12)21)19(25)11-5-10-9(6-13(11)21)15(23)7-16(26-2)18(10)24/h5-8H,3-4H2,1-2H3
InChIKeyPMWOBGBLDUHMIY-UHFFFAOYSA-N
XLogP3.02
TPSA90.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-methoxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12,17-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-6-methoxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12-trione
CID 11791995
(1S)-5,8-dimethoxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaene-12,17-dione
CID 11100534
5,8-dihydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaene-12,17-dione
CID 14215812
(1S,5S,8R)-5,8-dihydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-12,17-dione
CID 162943331
(1R)-5-ethoxy-8-[[(1S)-8-ethoxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaen-5-yl]peroxy]-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaene-12,17-dione
CID 44585470
(1R)-17-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12-trione
CID 166446666
17-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12-trione
CID 163112052
(1S)-7-chloro-8-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,7,9,13(20),15-hexaene-5,6,12-trione
CID 10761566
(1S,8R)-8-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,9,13(20),15-pentaene-5,12-dione
CID 162842294
[(1S)-1-methyl-12-oxo-5-sulfooxy-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaen-8-yl] hydrogen sulfate
CID 162974637
dimethyl 6-methoxy-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate
CID 162663502
(1R,5S,8S)-5,8-dihydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,9,13(20),15-pentaen-12-one
CID 162917601

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12,17-tetrone?
The IUPAC name of 7-methoxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12,17-tetrone (CID 74052407) is 7-methoxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12,17-tetrone.
What is the SMILES notation for 7-methoxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12,17-tetrone?
The canonical SMILES for 7-methoxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12,17-tetrone is COC1=CC(=O)c2cc3c(cc2C1=O)C(=O)c1occ2c1C3(C)CCC2=O.
What is the InChIKey of 7-methoxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12,17-tetrone?
The InChIKey is PMWOBGBLDUHMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O6/c1-21-4-3-14(22)12-8-27-20(17(12)21)19(25)11-5-10-9(6-13(11)21)15(23)7-16(26-2)18(10)24/h5-8H,3-4H2,1-2H3.
What are the key properties of 7-methoxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12,17-tetrone?
7-methoxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12,17-tetrone has a molecular weight of 362.34 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12,17-tetrone is sourced from PubChem (CID 74052407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).