(1R)-4-[(1E,3E,5E,7Z,9E,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,13,15-heptaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

C30H44O2 — CID 66563649

IUPAC(1R)-4-[(1E,3E,5E,7Z,9E,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,13,15-heptaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\CC(C)/C=C/C=C(\C)CO)C(C)(C)C[C@H](O)C1
InChIInChI=1S/C30H44O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-12,14-19,24,28,31-32H,13,20-22H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12-,25-16+,26-17+/t24?,28-/m1/s1
InChIKeyQHBSABPJXDTITC-XCVKGFQUSA-N
MW436.68 g/mol
LogP7.57
Rot. Bonds10

About (1R)-4-[(1E,3E,5E,7Z,9E,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,13,15-heptaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

(1R)-4-[(1E,3E,5E,7Z,9E,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,13,15-heptaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol (PubChem CID 66563649) has the molecular formula C30H44O2 and a molecular weight of 436.68 g/mol. Its IUPAC name is (1R)-4-[(1E,3E,5E,7Z,9E,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,13,15-heptaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1R)-4-[(1E,3E,5E,7Z,9E,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,13,15-heptaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
PubChem CID66563649
Molecular FormulaC30H44O2
Molecular Weight436.68 g/mol
Exact Mass436.33
IUPAC Name(1R)-4-[(1E,3E,5E,7Z,9E,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,13,15-heptaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\CC(C)/C=C/C=C(\C)CO)C(C)(C)C[C@H](O)C1
InChIInChI=1S/C30H44O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-12,14-19,24,28,31-32H,13,20-22H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12-,25-16+,26-17+/t24?,28-/m1/s1
InChIKeyQHBSABPJXDTITC-XCVKGFQUSA-N
XLogP7.57
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R)-4-[(1E,3E,5E,7Z,9E,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,13,15-heptaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-4-[(1E,3E,5E,7Z,9E,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,13,15-heptaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
The IUPAC name of (1R)-4-[(1E,3E,5E,7Z,9E,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,13,15-heptaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol (CID 66563649) is (1R)-4-[(1E,3E,5E,7Z,9E,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,13,15-heptaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol.
What is the SMILES notation for (1R)-4-[(1E,3E,5E,7Z,9E,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,13,15-heptaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
The canonical SMILES for (1R)-4-[(1E,3E,5E,7Z,9E,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,13,15-heptaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol is CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\CC(C)/C=C/C=C(\C)CO)C(C)(C)C[C@H](O)C1.
What is the InChIKey of (1R)-4-[(1E,3E,5E,7Z,9E,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,13,15-heptaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
The InChIKey is QHBSABPJXDTITC-XCVKGFQUSA-N. The full InChI is InChI=1S/C30H44O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-12,14-19,24,28,31-32H,13,20-22H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12-,25-16+,26-17+/t24?,28-/m1/s1.
What are the key properties of (1R)-4-[(1E,3E,5E,7Z,9E,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,13,15-heptaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
(1R)-4-[(1E,3E,5E,7Z,9E,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,13,15-heptaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol has a molecular weight of 436.68 g/mol, XLogP of 7.57, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-[(1E,3E,5E,7Z,9E,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,13,15-heptaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol is sourced from PubChem (CID 66563649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).