(1R,4R,5S)-4-[(E,3R,7R,12R,16R)-18-[(1S,4R,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadec-17-enyl]-3,3,5-trimethylcyclohexan-1-ol

C40H76O2 — CID 172991149

IUPAC(1R,4R,5S)-4-[(E,3R,7R,12R,16R)-18-[(1S,4R,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadec-17-enyl]-3,3,5-trimethylcyclohexan-1-ol
SMILESC[C@H](CCCC[C@@H](C)CCC[C@@H](C)/C=C/[C@@H]1[C@@H](C)C[C@@H](O)CC1(C)C)CCC[C@@H](C)CC[C@@H]1[C@@H](C)C[C@@H](O)CC1(C)C
InChIInChI=1S/C40H76O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h21,23,29-38,41-42H,11-20,22,24-28H2,1-10H3/b23-21+/t29-,30-,31-,32-,33+,34+,35-,36-,37-,38-/m1/s1
InChIKeyRQMQOLKJMZEWSM-GOWLFZHNSA-N
MW589.05 g/mol
LogP11.63
Rot. Bonds18

About (1R,4R,5S)-4-[(E,3R,7R,12R,16R)-18-[(1S,4R,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadec-17-enyl]-3,3,5-trimethylcyclohexan-1-ol

(1R,4R,5S)-4-[(E,3R,7R,12R,16R)-18-[(1S,4R,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadec-17-enyl]-3,3,5-trimethylcyclohexan-1-ol (PubChem CID 172991149) has the molecular formula C40H76O2 and a molecular weight of 589.05 g/mol. Its IUPAC name is (1R,4R,5S)-4-[(E,3R,7R,12R,16R)-18-[(1S,4R,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadec-17-enyl]-3,3,5-trimethylcyclohexan-1-ol.

Molecular Properties

Compound Name(1R,4R,5S)-4-[(E,3R,7R,12R,16R)-18-[(1S,4R,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadec-17-enyl]-3,3,5-trimethylcyclohexan-1-ol
PubChem CID172991149
Molecular FormulaC40H76O2
Molecular Weight589.05 g/mol
Exact Mass588.58
IUPAC Name(1R,4R,5S)-4-[(E,3R,7R,12R,16R)-18-[(1S,4R,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadec-17-enyl]-3,3,5-trimethylcyclohexan-1-ol
SMILESC[C@H](CCCC[C@@H](C)CCC[C@@H](C)/C=C/[C@@H]1[C@@H](C)C[C@@H](O)CC1(C)C)CCC[C@@H](C)CC[C@@H]1[C@@H](C)C[C@@H](O)CC1(C)C
InChIInChI=1S/C40H76O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h21,23,29-38,41-42H,11-20,22,24-28H2,1-10H3/b23-21+/t29-,30-,31-,32-,33+,34+,35-,36-,37-,38-/m1/s1
InChIKeyRQMQOLKJMZEWSM-GOWLFZHNSA-N
XLogP11.63
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.05
LogP ≤ 511.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,4R,5S)-4-[(E,3R,7R,12R,16R)-18-[(1S,4R,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadec-17-enyl]-3,3,5-trimethylcyclohexan-1-ol with MolForge

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Related Compounds

(1R)-4-[(1E,3R,7S,12S,16R,17E)-18-[(1S,4R,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-1,17-dienyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 172991151
(1R)-3,3,5-trimethyl-4-(3-methylbutyl)cyclohexan-1-ol
CID 71197468
2-hydroxy-4-(4-hydroxy-2,2,6-trimethylcyclohexyl)butanoic acid
CID 163093953
cis-(2R,3S)-1,1,3-trimethyl-2-[(3S,7R,12S,16S)-3,7,12,16-tetramethyl-18-[(1R,6S)-2,2,6-trimethylcyclohexyl]octadecyl]cyclohexane
CID 162940926
4-[(1R,4S,6R)-4-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one
CID 162955034
2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,2,6-trimethylcyclohexyl)octadecyl]cyclohexan-1-ol
CID 70877793
2-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]acetic acid
CID 102202274
2-(3,7-dimethylnonyl)-1,1,3-trimethylcyclohexane
CID 71374334
(1S)-4-[(1E,9E,13E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,9,13,17-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 167530375
3,7-dimethyl-N-[3-[2-(2-propoxyethoxy)ethoxy]propyl]-9-(2,2,6-trimethylcyclohexyl)nonanamide
CID 139473549
2-(3,7-dimethyloct-1-enyl)-1-methyl-3-(2-methylcyclopropyl)cyclobutane
CID 123594595
3,7,11,15-tetramethylhexadec-1-en-1-ol
CID 74375943

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-4-[(E,3R,7R,12R,16R)-18-[(1S,4R,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadec-17-enyl]-3,3,5-trimethylcyclohexan-1-ol?
The IUPAC name of (1R,4R,5S)-4-[(E,3R,7R,12R,16R)-18-[(1S,4R,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadec-17-enyl]-3,3,5-trimethylcyclohexan-1-ol (CID 172991149) is (1R,4R,5S)-4-[(E,3R,7R,12R,16R)-18-[(1S,4R,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadec-17-enyl]-3,3,5-trimethylcyclohexan-1-ol.
What is the SMILES notation for (1R,4R,5S)-4-[(E,3R,7R,12R,16R)-18-[(1S,4R,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadec-17-enyl]-3,3,5-trimethylcyclohexan-1-ol?
The canonical SMILES for (1R,4R,5S)-4-[(E,3R,7R,12R,16R)-18-[(1S,4R,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadec-17-enyl]-3,3,5-trimethylcyclohexan-1-ol is C[C@H](CCCC[C@@H](C)CCC[C@@H](C)/C=C/[C@@H]1[C@@H](C)C[C@@H](O)CC1(C)C)CCC[C@@H](C)CC[C@@H]1[C@@H](C)C[C@@H](O)CC1(C)C.
What is the InChIKey of (1R,4R,5S)-4-[(E,3R,7R,12R,16R)-18-[(1S,4R,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadec-17-enyl]-3,3,5-trimethylcyclohexan-1-ol?
The InChIKey is RQMQOLKJMZEWSM-GOWLFZHNSA-N. The full InChI is InChI=1S/C40H76O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h21,23,29-38,41-42H,11-20,22,24-28H2,1-10H3/b23-21+/t29-,30-,31-,32-,33+,34+,35-,36-,37-,38-/m1/s1.
What are the key properties of (1R,4R,5S)-4-[(E,3R,7R,12R,16R)-18-[(1S,4R,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadec-17-enyl]-3,3,5-trimethylcyclohexan-1-ol?
(1R,4R,5S)-4-[(E,3R,7R,12R,16R)-18-[(1S,4R,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadec-17-enyl]-3,3,5-trimethylcyclohexan-1-ol has a molecular weight of 589.05 g/mol, XLogP of 11.63, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-4-[(E,3R,7R,12R,16R)-18-[(1S,4R,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadec-17-enyl]-3,3,5-trimethylcyclohexan-1-ol is sourced from PubChem (CID 172991149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).