13-(2,5-dimethoxy-3-methylphenyl)-1-(3,3-dimethyloxiran-2-yl)-9-hydroxy-3,7,11-trimethyltrideca-7,11-dien-2-one

C29H44O5 — CID 74052779

IUPAC13-(2,5-dimethoxy-3-methylphenyl)-1-(3,3-dimethyloxiran-2-yl)-9-hydroxy-3,7,11-trimethyltrideca-7,11-dien-2-one
SMILESCOc1cc(C)c(OC)c(CC=C(C)CC(O)C=C(C)CCCC(C)C(=O)CC2OC2(C)C)c1
InChIInChI=1S/C29H44O5/c1-19(10-9-11-21(3)26(31)18-27-29(5,6)34-27)14-24(30)15-20(2)12-13-23-17-25(32-7)16-22(4)28(23)33-8/h12,14,16-17,21,24,27,30H,9-11,13,15,18H2,1-8H3
InChIKeyKQKRQHLAQFACCF-UHFFFAOYSA-N
MW472.67 g/mol
LogP6.14
Rot. Bonds14

About 13-(2,5-dimethoxy-3-methylphenyl)-1-(3,3-dimethyloxiran-2-yl)-9-hydroxy-3,7,11-trimethyltrideca-7,11-dien-2-one

13-(2,5-dimethoxy-3-methylphenyl)-1-(3,3-dimethyloxiran-2-yl)-9-hydroxy-3,7,11-trimethyltrideca-7,11-dien-2-one (PubChem CID 74052779) has the molecular formula C29H44O5 and a molecular weight of 472.67 g/mol. Its IUPAC name is 13-(2,5-dimethoxy-3-methylphenyl)-1-(3,3-dimethyloxiran-2-yl)-9-hydroxy-3,7,11-trimethyltrideca-7,11-dien-2-one.

Molecular Properties

Compound Name13-(2,5-dimethoxy-3-methylphenyl)-1-(3,3-dimethyloxiran-2-yl)-9-hydroxy-3,7,11-trimethyltrideca-7,11-dien-2-one
PubChem CID74052779
Molecular FormulaC29H44O5
Molecular Weight472.67 g/mol
Exact Mass472.32
IUPAC Name13-(2,5-dimethoxy-3-methylphenyl)-1-(3,3-dimethyloxiran-2-yl)-9-hydroxy-3,7,11-trimethyltrideca-7,11-dien-2-one
SMILESCOc1cc(C)c(OC)c(CC=C(C)CC(O)C=C(C)CCCC(C)C(=O)CC2OC2(C)C)c1
InChIInChI=1S/C29H44O5/c1-19(10-9-11-21(3)26(31)18-27-29(5,6)34-27)14-24(30)15-20(2)12-13-23-17-25(32-7)16-22(4)28(23)33-8/h12,14,16-17,21,24,27,30H,9-11,13,15,18H2,1-8H3
InChIKeyKQKRQHLAQFACCF-UHFFFAOYSA-N
XLogP6.14
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13-(2,5-dimethoxy-3-methylphenyl)-1-(3,3-dimethyloxiran-2-yl)-9-hydroxy-3,7,11-trimethyltrideca-7,11-dien-2-one?
The IUPAC name of 13-(2,5-dimethoxy-3-methylphenyl)-1-(3,3-dimethyloxiran-2-yl)-9-hydroxy-3,7,11-trimethyltrideca-7,11-dien-2-one (CID 74052779) is 13-(2,5-dimethoxy-3-methylphenyl)-1-(3,3-dimethyloxiran-2-yl)-9-hydroxy-3,7,11-trimethyltrideca-7,11-dien-2-one.
What is the SMILES notation for 13-(2,5-dimethoxy-3-methylphenyl)-1-(3,3-dimethyloxiran-2-yl)-9-hydroxy-3,7,11-trimethyltrideca-7,11-dien-2-one?
The canonical SMILES for 13-(2,5-dimethoxy-3-methylphenyl)-1-(3,3-dimethyloxiran-2-yl)-9-hydroxy-3,7,11-trimethyltrideca-7,11-dien-2-one is COc1cc(C)c(OC)c(CC=C(C)CC(O)C=C(C)CCCC(C)C(=O)CC2OC2(C)C)c1.
What is the InChIKey of 13-(2,5-dimethoxy-3-methylphenyl)-1-(3,3-dimethyloxiran-2-yl)-9-hydroxy-3,7,11-trimethyltrideca-7,11-dien-2-one?
The InChIKey is KQKRQHLAQFACCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O5/c1-19(10-9-11-21(3)26(31)18-27-29(5,6)34-27)14-24(30)15-20(2)12-13-23-17-25(32-7)16-22(4)28(23)33-8/h12,14,16-17,21,24,27,30H,9-11,13,15,18H2,1-8H3.
What are the key properties of 13-(2,5-dimethoxy-3-methylphenyl)-1-(3,3-dimethyloxiran-2-yl)-9-hydroxy-3,7,11-trimethyltrideca-7,11-dien-2-one?
13-(2,5-dimethoxy-3-methylphenyl)-1-(3,3-dimethyloxiran-2-yl)-9-hydroxy-3,7,11-trimethyltrideca-7,11-dien-2-one has a molecular weight of 472.67 g/mol, XLogP of 6.14, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2,5-dimethoxy-3-methylphenyl)-1-(3,3-dimethyloxiran-2-yl)-9-hydroxy-3,7,11-trimethyltrideca-7,11-dien-2-one is sourced from PubChem (CID 74052779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).