(3R,5R,6R)-5-[(3S,4E,6S,9R,13R)-6-ethenyl-3,6,9,13,14-pentamethyl-10-methylidenepentadeca-4,14-dienyl]-1,3,4,4,6-pentamethylcyclohexene

C34H58 — CID 162890398

IUPAC(3R,5R,6R)-5-[(3S,4E,6S,9R,13R)-6-ethenyl-3,6,9,13,14-pentamethyl-10-methylidenepentadeca-4,14-dienyl]-1,3,4,4,6-pentamethylcyclohexene
SMILESC=C[C@@](C)(/C=C/[C@@H](C)CC[C@@H]1[C@@H](C)C(C)=C[C@@H](C)C1(C)C)CC[C@@H](C)C(=C)CC[C@@H](C)C(=C)C
InChIInChI=1S/C34H58/c1-14-34(13,22-20-28(7)27(6)17-16-26(5)24(2)3)21-19-25(4)15-18-32-31(10)29(8)23-30(9)33(32,11)12/h14,19,21,23,25-26,28,30-32H,1-2,6,15-18,20,22H2,3-5,7-13H3/b21-19+/t25-,26+,28+,30+,31-,32+,34-/m0/s1
InChIKeyJJHOPTZCHYMWTG-NTRGTNEKSA-N
MW466.84 g/mol
LogP10.99
Rot. Bonds14

About (3R,5R,6R)-5-[(3S,4E,6S,9R,13R)-6-ethenyl-3,6,9,13,14-pentamethyl-10-methylidenepentadeca-4,14-dienyl]-1,3,4,4,6-pentamethylcyclohexene

(3R,5R,6R)-5-[(3S,4E,6S,9R,13R)-6-ethenyl-3,6,9,13,14-pentamethyl-10-methylidenepentadeca-4,14-dienyl]-1,3,4,4,6-pentamethylcyclohexene (PubChem CID 162890398) has the molecular formula C34H58 and a molecular weight of 466.84 g/mol. Its IUPAC name is (3R,5R,6R)-5-[(3S,4E,6S,9R,13R)-6-ethenyl-3,6,9,13,14-pentamethyl-10-methylidenepentadeca-4,14-dienyl]-1,3,4,4,6-pentamethylcyclohexene.

Molecular Properties

Compound Name(3R,5R,6R)-5-[(3S,4E,6S,9R,13R)-6-ethenyl-3,6,9,13,14-pentamethyl-10-methylidenepentadeca-4,14-dienyl]-1,3,4,4,6-pentamethylcyclohexene
PubChem CID162890398
Molecular FormulaC34H58
Molecular Weight466.84 g/mol
Exact Mass466.45
IUPAC Name(3R,5R,6R)-5-[(3S,4E,6S,9R,13R)-6-ethenyl-3,6,9,13,14-pentamethyl-10-methylidenepentadeca-4,14-dienyl]-1,3,4,4,6-pentamethylcyclohexene
SMILESC=C[C@@](C)(/C=C/[C@@H](C)CC[C@@H]1[C@@H](C)C(C)=C[C@@H](C)C1(C)C)CC[C@@H](C)C(=C)CC[C@@H](C)C(=C)C
InChIInChI=1S/C34H58/c1-14-34(13,22-20-28(7)27(6)17-16-26(5)24(2)3)21-19-25(4)15-18-32-31(10)29(8)23-30(9)33(32,11)12/h14,19,21,23,25-26,28,30-32H,1-2,6,15-18,20,22H2,3-5,7-13H3/b21-19+/t25-,26+,28+,30+,31-,32+,34-/m0/s1
InChIKeyJJHOPTZCHYMWTG-NTRGTNEKSA-N
XLogP10.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.84
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3R,5R,6R)-5-[(3S,4E,6S,9R,13R)-6-ethenyl-3,6,9,13,14-pentamethyl-10-methylidenepentadeca-4,14-dienyl]-1,3,4,4,6-pentamethylcyclohexene 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

Beta-Carotene
CID 5280489
Alpha-Carotene
CID 6419725
Elemene
CID 12309449
Torulene
CID 5281253
Cyclohexene, 4-ethenyl-4-methyl-3-(1-methylethenyl)-1-(1-methylethyl)-, (3R-trans)-
CID 89316
alpha-Camphorene
CID 101750
(+)-Taxadiene
CID 443484
Axerophthene
CID 5287722
gamma-Carotene
CID 5280791
9-Cis-Beta-Carotene
CID 9828626
(13Z)-beta-Carotene
CID 10256668
epsilon-Carotene
CID 446439

Frequently Asked Questions

What is the IUPAC name of (3R,5R,6R)-5-[(3S,4E,6S,9R,13R)-6-ethenyl-3,6,9,13,14-pentamethyl-10-methylidenepentadeca-4,14-dienyl]-1,3,4,4,6-pentamethylcyclohexene?
The IUPAC name of (3R,5R,6R)-5-[(3S,4E,6S,9R,13R)-6-ethenyl-3,6,9,13,14-pentamethyl-10-methylidenepentadeca-4,14-dienyl]-1,3,4,4,6-pentamethylcyclohexene (CID 162890398) is (3R,5R,6R)-5-[(3S,4E,6S,9R,13R)-6-ethenyl-3,6,9,13,14-pentamethyl-10-methylidenepentadeca-4,14-dienyl]-1,3,4,4,6-pentamethylcyclohexene.
What is the SMILES notation for (3R,5R,6R)-5-[(3S,4E,6S,9R,13R)-6-ethenyl-3,6,9,13,14-pentamethyl-10-methylidenepentadeca-4,14-dienyl]-1,3,4,4,6-pentamethylcyclohexene?
The canonical SMILES for (3R,5R,6R)-5-[(3S,4E,6S,9R,13R)-6-ethenyl-3,6,9,13,14-pentamethyl-10-methylidenepentadeca-4,14-dienyl]-1,3,4,4,6-pentamethylcyclohexene is C=C[C@@](C)(/C=C/[C@@H](C)CC[C@@H]1[C@@H](C)C(C)=C[C@@H](C)C1(C)C)CC[C@@H](C)C(=C)CC[C@@H](C)C(=C)C.
What is the InChIKey of (3R,5R,6R)-5-[(3S,4E,6S,9R,13R)-6-ethenyl-3,6,9,13,14-pentamethyl-10-methylidenepentadeca-4,14-dienyl]-1,3,4,4,6-pentamethylcyclohexene?
The InChIKey is JJHOPTZCHYMWTG-NTRGTNEKSA-N. The full InChI is InChI=1S/C34H58/c1-14-34(13,22-20-28(7)27(6)17-16-26(5)24(2)3)21-19-25(4)15-18-32-31(10)29(8)23-30(9)33(32,11)12/h14,19,21,23,25-26,28,30-32H,1-2,6,15-18,20,22H2,3-5,7-13H3/b21-19+/t25-,26+,28+,30+,31-,32+,34-/m0/s1.
What are the key properties of (3R,5R,6R)-5-[(3S,4E,6S,9R,13R)-6-ethenyl-3,6,9,13,14-pentamethyl-10-methylidenepentadeca-4,14-dienyl]-1,3,4,4,6-pentamethylcyclohexene?
(3R,5R,6R)-5-[(3S,4E,6S,9R,13R)-6-ethenyl-3,6,9,13,14-pentamethyl-10-methylidenepentadeca-4,14-dienyl]-1,3,4,4,6-pentamethylcyclohexene has a molecular weight of 466.84 g/mol, XLogP of 10.99, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6R)-5-[(3S,4E,6S,9R,13R)-6-ethenyl-3,6,9,13,14-pentamethyl-10-methylidenepentadeca-4,14-dienyl]-1,3,4,4,6-pentamethylcyclohexene is sourced from PubChem (CID 162890398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).