(4R,7Z,10E)-4-hydroxy-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-7,10-dien-5-one

C27H40O4 — CID 11384853

IUPAC(4R,7Z,10E)-4-hydroxy-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-7,10-dien-5-one
SMILESC/C(=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1)C/C=C\C(C)C(=O)[C@H](O)CC(C)C
InChIInChI=1S/C27H40O4/c1-18(2)15-24(29)25(30)20(4)11-7-9-19(3)10-8-13-27(6)14-12-22-17-23(28)16-21(5)26(22)31-27/h7,10-11,16-18,20,24,28-29H,8-9,12-15H2,1-6H3/b11-7-,19-10+/t20?,24-,27-/m1/s1
InChIKeyCHKKJDHXYINKDR-NTNCAPJNSA-N
MW428.61 g/mol
LogP6.07
Rot. Bonds10

About (4R,7Z,10E)-4-hydroxy-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-7,10-dien-5-one

(4R,7Z,10E)-4-hydroxy-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-7,10-dien-5-one (PubChem CID 11384853) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is (4R,7Z,10E)-4-hydroxy-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-7,10-dien-5-one.

Molecular Properties

Compound Name(4R,7Z,10E)-4-hydroxy-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-7,10-dien-5-one
PubChem CID11384853
Molecular FormulaC27H40O4
Molecular Weight428.61 g/mol
Exact Mass428.29
IUPAC Name(4R,7Z,10E)-4-hydroxy-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-7,10-dien-5-one
SMILESC/C(=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1)C/C=C\C(C)C(=O)[C@H](O)CC(C)C
InChIInChI=1S/C27H40O4/c1-18(2)15-24(29)25(30)20(4)11-7-9-19(3)10-8-13-27(6)14-12-22-17-23(28)16-21(5)26(22)31-27/h7,10-11,16-18,20,24,28-29H,8-9,12-15H2,1-6H3/b11-7-,19-10+/t20?,24-,27-/m1/s1
InChIKeyCHKKJDHXYINKDR-NTNCAPJNSA-N
XLogP6.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R,7Z,10E)-4-hydroxy-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-7,10-dien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7Z,10E)-4-hydroxy-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-7,10-dien-5-one?
The IUPAC name of (4R,7Z,10E)-4-hydroxy-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-7,10-dien-5-one (CID 11384853) is (4R,7Z,10E)-4-hydroxy-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-7,10-dien-5-one.
What is the SMILES notation for (4R,7Z,10E)-4-hydroxy-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-7,10-dien-5-one?
The canonical SMILES for (4R,7Z,10E)-4-hydroxy-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-7,10-dien-5-one is C/C(=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1)C/C=C\C(C)C(=O)[C@H](O)CC(C)C.
What is the InChIKey of (4R,7Z,10E)-4-hydroxy-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-7,10-dien-5-one?
The InChIKey is CHKKJDHXYINKDR-NTNCAPJNSA-N. The full InChI is InChI=1S/C27H40O4/c1-18(2)15-24(29)25(30)20(4)11-7-9-19(3)10-8-13-27(6)14-12-22-17-23(28)16-21(5)26(22)31-27/h7,10-11,16-18,20,24,28-29H,8-9,12-15H2,1-6H3/b11-7-,19-10+/t20?,24-,27-/m1/s1.
What are the key properties of (4R,7Z,10E)-4-hydroxy-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-7,10-dien-5-one?
(4R,7Z,10E)-4-hydroxy-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-7,10-dien-5-one has a molecular weight of 428.61 g/mol, XLogP of 6.07, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7Z,10E)-4-hydroxy-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-7,10-dien-5-one is sourced from PubChem (CID 11384853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).