(3E,6S,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-3,10-dien-5-one

C27H40O3 — CID 24795936

IUPAC(3E,6S,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-3,10-dien-5-one
SMILESC/C(=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1)CCC[C@H](C)C(=O)/C=C/C(C)C
InChIInChI=1S/C27H40O3/c1-19(2)12-13-25(29)21(4)11-7-9-20(3)10-8-15-27(6)16-14-23-18-24(28)17-22(5)26(23)30-27/h10,12-13,17-19,21,28H,7-9,11,14-16H2,1-6H3/b13-12+,20-10+/t21-,27+/m0/s1
InChIKeyLLDJBGBCZJIICB-IWVMKKIWSA-N
MW412.61 g/mol
LogP7.10
Rot. Bonds10

About (3E,6S,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-3,10-dien-5-one

(3E,6S,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-3,10-dien-5-one (PubChem CID 24795936) has the molecular formula C27H40O3 and a molecular weight of 412.61 g/mol. Its IUPAC name is (3E,6S,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-3,10-dien-5-one.

Molecular Properties

Compound Name(3E,6S,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-3,10-dien-5-one
PubChem CID24795936
Molecular FormulaC27H40O3
Molecular Weight412.61 g/mol
Exact Mass412.30
IUPAC Name(3E,6S,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-3,10-dien-5-one
SMILESC/C(=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1)CCC[C@H](C)C(=O)/C=C/C(C)C
InChIInChI=1S/C27H40O3/c1-19(2)12-13-25(29)21(4)11-7-9-20(3)10-8-15-27(6)16-14-23-18-24(28)17-22(5)26(23)30-27/h10,12-13,17-19,21,28H,7-9,11,14-16H2,1-6H3/b13-12+,20-10+/t21-,27+/m0/s1
InChIKeyLLDJBGBCZJIICB-IWVMKKIWSA-N
XLogP7.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,6S,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-3,10-dien-5-one?
The IUPAC name of (3E,6S,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-3,10-dien-5-one (CID 24795936) is (3E,6S,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-3,10-dien-5-one.
What is the SMILES notation for (3E,6S,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-3,10-dien-5-one?
The canonical SMILES for (3E,6S,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-3,10-dien-5-one is C/C(=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1)CCC[C@H](C)C(=O)/C=C/C(C)C.
What is the InChIKey of (3E,6S,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-3,10-dien-5-one?
The InChIKey is LLDJBGBCZJIICB-IWVMKKIWSA-N. The full InChI is InChI=1S/C27H40O3/c1-19(2)12-13-25(29)21(4)11-7-9-20(3)10-8-15-27(6)16-14-23-18-24(28)17-22(5)26(23)30-27/h10,12-13,17-19,21,28H,7-9,11,14-16H2,1-6H3/b13-12+,20-10+/t21-,27+/m0/s1.
What are the key properties of (3E,6S,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-3,10-dien-5-one?
(3E,6S,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-3,10-dien-5-one has a molecular weight of 412.61 g/mol, XLogP of 7.10, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6S,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-3,10-dien-5-one is sourced from PubChem (CID 24795936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).