(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

C40H72O2 — CID 172991151

IUPAC(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
SMILESCC1=C(/C=C/[C@H](C)CCC[C@@H](C)CCCC[C@H](C)CCC[C@@H](C)/C=C/[C@@H]2[C@@H](C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1
InChIInChI=1S/C40H72O2/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/h21-24,29-33,35-37,41-42H,11-20,25-28H2,1-10H3/b23-21+,24-22+/t29-,30-,31+,32+,33-,35+,36+,37+/m0/s1
InChIKeyNMGNFQDJUZIVRB-PAWZZTJRSA-N
MW585.01 g/mol
LogP11.47
Rot. Bonds17

About (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

(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 (PubChem CID 172991151) has the molecular formula C40H72O2 and a molecular weight of 585.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172991151
Molecular FormulaC40H72O2
Molecular Weight585.01 g/mol
Exact Mass584.55
IUPAC Name(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
SMILESCC1=C(/C=C/[C@H](C)CCC[C@@H](C)CCCC[C@H](C)CCC[C@@H](C)/C=C/[C@@H]2[C@@H](C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1
InChIInChI=1S/C40H72O2/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/h21-24,29-33,35-37,41-42H,11-20,25-28H2,1-10H3/b23-21+,24-22+/t29-,30-,31+,32+,33-,35+,36+,37+/m0/s1
InChIKeyNMGNFQDJUZIVRB-PAWZZTJRSA-N
XLogP11.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.01
LogP ≤ 511.47
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)-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 with MolForge

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Related Compounds

(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
(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
(1R)-3,5,5-trimethyl-4-[(1E,8E,10E,13E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,8,10,13,17-pentaenyl]cyclohex-3-en-1-ol
CID 171662171
ethane;3,5,5-trimethyl-4-[(E)-prop-1-enyl]cyclohex-3-en-1-ol
CID 144746862
4-but-1-en-3-ynyl-3,5,5-trimethylcyclohex-3-en-1-ol
CID 57372420
(1R)-4-[(1E,3E,5E,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,11,13,15-hexaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 42627189
(1S)-4-[(3S)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-3-en-1-ol
CID 163025926
4-[(1R,4S,6R)-4-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one
CID 162955034
(10Z,12E,14E,16E,18E)-11-hydroxy-19-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,8,13,17-tetramethylnonadeca-10,12,14,16,18-pentaen-2-one
CID 171118790
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol;bis((1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol);(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,2,4,6-tetramethylcyclohexyl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol
CID 160958646
(1R)-4-[(1E,3Z,5E,7Z,9E,11Z,13E,15Z,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 21159705
(1R,3S,6S)-6-[18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadec-17-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
CID 176508690

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C(/C=C/[C@H](C)CCC[C@@H](C)CCCC[C@H](C)CCC[C@@H](C)/C=C/[C@@H]2[C@@H](C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1.
What is the InChIKey of (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?
The InChIKey is NMGNFQDJUZIVRB-PAWZZTJRSA-N. The full InChI is InChI=1S/C40H72O2/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/h21-24,29-33,35-37,41-42H,11-20,25-28H2,1-10H3/b23-21+,24-22+/t29-,30-,31+,32+,33-,35+,36+,37+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 585.01 g/mol, XLogP of 11.47, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172991151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).