(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,16R)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13-heptaenyl]cyclohex-3-en-1-ol

C40H60O — CID 163033931

IUPAC(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,16R)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13-heptaenyl]cyclohex-3-en-1-ol
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C[C@H](C)CCC2=C(C)CCCC2(C)C)C(C)(C)C[C@H](O)C1
InChIInChI=1S/C40H60O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-19,21,24,26,32,36,41H,15,20,22-23,25,27-29H2,1-10H3/b12-11+,18-13+,19-14+,26-24+,30-16+,31-17+,33-21+/t32-,36+/m0/s1
InChIKeyGMIFARVLXYYPTL-BLWSHBTCSA-N
MW556.92 g/mol
LogP11.88
Rot. Bonds12

About (1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,16R)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13-heptaenyl]cyclohex-3-en-1-ol

(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,16R)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13-heptaenyl]cyclohex-3-en-1-ol (PubChem CID 163033931) has the molecular formula C40H60O and a molecular weight of 556.92 g/mol. Its IUPAC name is (1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,16R)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13-heptaenyl]cyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,16R)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13-heptaenyl]cyclohex-3-en-1-ol
PubChem CID163033931
Molecular FormulaC40H60O
Molecular Weight556.92 g/mol
Exact Mass556.46
IUPAC Name(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,16R)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13-heptaenyl]cyclohex-3-en-1-ol
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C[C@H](C)CCC2=C(C)CCCC2(C)C)C(C)(C)C[C@H](O)C1
InChIInChI=1S/C40H60O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-19,21,24,26,32,36,41H,15,20,22-23,25,27-29H2,1-10H3/b12-11+,18-13+,19-14+,26-24+,30-16+,31-17+,33-21+/t32-,36+/m0/s1
InChIKeyGMIFARVLXYYPTL-BLWSHBTCSA-N
XLogP11.88
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.92
LogP ≤ 511.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,16R)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13-heptaenyl]cyclohex-3-en-1-ol 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

Zeaxanthin
CID 5280899
Lutein A
CID 5281243
Cryptoxanthin
CID 5281235
Dehydrodihydroionol
CID 62126
Previtamin D3
CID 5281058
Zeinoxanthin
CID 5281234
Lactucaxanthin
CID 5281242
(3S,3'S)-Zeaxanthin
CID 21772452
Camelliol C
CID 6476390
Rubixanthin
CID 5281252
Xanthophyll
CID 5368396
13,14-Dihydroretinol
CID 446798

Frequently Asked Questions

What is the IUPAC name of (1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,16R)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13-heptaenyl]cyclohex-3-en-1-ol?
The IUPAC name of (1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,16R)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13-heptaenyl]cyclohex-3-en-1-ol (CID 163033931) is (1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,16R)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13-heptaenyl]cyclohex-3-en-1-ol.
What is the SMILES notation for (1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,16R)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13-heptaenyl]cyclohex-3-en-1-ol?
The canonical SMILES for (1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,16R)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13-heptaenyl]cyclohex-3-en-1-ol is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C[C@H](C)CCC2=C(C)CCCC2(C)C)C(C)(C)C[C@H](O)C1.
What is the InChIKey of (1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,16R)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13-heptaenyl]cyclohex-3-en-1-ol?
The InChIKey is GMIFARVLXYYPTL-BLWSHBTCSA-N. The full InChI is InChI=1S/C40H60O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-19,21,24,26,32,36,41H,15,20,22-23,25,27-29H2,1-10H3/b12-11+,18-13+,19-14+,26-24+,30-16+,31-17+,33-21+/t32-,36+/m0/s1.
What are the key properties of (1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,16R)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13-heptaenyl]cyclohex-3-en-1-ol?
(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,16R)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13-heptaenyl]cyclohex-3-en-1-ol has a molecular weight of 556.92 g/mol, XLogP of 11.88, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,16R)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13-heptaenyl]cyclohex-3-en-1-ol is sourced from PubChem (CID 163033931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).