[(1R)-1,3-dimethyl-2-[(1E,3E,5E,7E,9E,11E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11-hexaenyl]cyclohex-2-en-1-yl]methanol

C40H62O — CID 137331574

IUPAC[(1R)-1,3-dimethyl-2-[(1E,3E,5E,7E,9E,11E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11-hexaenyl]cyclohex-2-en-1-yl]methanol
SMILESCC1=CCCC(C)(C)[C@H]1CCC(C)CCC/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCC[C@@]1(C)CO
InChIInChI=1S/C40H62O/c1-31(18-12-20-33(3)24-26-37-35(5)22-14-28-39(37,7)8)16-10-11-17-32(2)19-13-21-34(4)25-27-38-36(6)23-15-29-40(38,9)30-41/h10-11,13,16-17,19,21-22,25,27,33,37,41H,12,14-15,18,20,23-24,26,28-30H2,1-9H3/b11-10+,19-13+,27-25+,31-16+,32-17+,34-21+/t33?,37-,40-/m0/s1
InChIKeyJKPIWTLMUSYPSE-ZSIUKMLPSA-N
MW558.94 g/mol
LogP11.96
Rot. Bonds14

About [(1R)-1,3-dimethyl-2-[(1E,3E,5E,7E,9E,11E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11-hexaenyl]cyclohex-2-en-1-yl]methanol

[(1R)-1,3-dimethyl-2-[(1E,3E,5E,7E,9E,11E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11-hexaenyl]cyclohex-2-en-1-yl]methanol (PubChem CID 137331574) has the molecular formula C40H62O and a molecular weight of 558.94 g/mol. Its IUPAC name is [(1R)-1,3-dimethyl-2-[(1E,3E,5E,7E,9E,11E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11-hexaenyl]cyclohex-2-en-1-yl]methanol.

Molecular Properties

Compound Name[(1R)-1,3-dimethyl-2-[(1E,3E,5E,7E,9E,11E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11-hexaenyl]cyclohex-2-en-1-yl]methanol
PubChem CID137331574
Molecular FormulaC40H62O
Molecular Weight558.94 g/mol
Exact Mass558.48
IUPAC Name[(1R)-1,3-dimethyl-2-[(1E,3E,5E,7E,9E,11E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11-hexaenyl]cyclohex-2-en-1-yl]methanol
SMILESCC1=CCCC(C)(C)[C@H]1CCC(C)CCC/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCC[C@@]1(C)CO
InChIInChI=1S/C40H62O/c1-31(18-12-20-33(3)24-26-37-35(5)22-14-28-39(37,7)8)16-10-11-17-32(2)19-13-21-34(4)25-27-38-36(6)23-15-29-40(38,9)30-41/h10-11,13,16-17,19,21-22,25,27,33,37,41H,12,14-15,18,20,23-24,26,28-30H2,1-9H3/b11-10+,19-13+,27-25+,31-16+,32-17+,34-21+/t33?,37-,40-/m0/s1
InChIKeyJKPIWTLMUSYPSE-ZSIUKMLPSA-N
XLogP11.96
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.94
LogP ≤ 511.96
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)-1,3-dimethyl-2-[(1E,3E,5E,7E,9E,11E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11-hexaenyl]cyclohex-2-en-1-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1,3-dimethyl-2-[(1E,3E,5E,7E,9E,11E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11-hexaenyl]cyclohex-2-en-1-yl]methanol?
The IUPAC name of [(1R)-1,3-dimethyl-2-[(1E,3E,5E,7E,9E,11E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11-hexaenyl]cyclohex-2-en-1-yl]methanol (CID 137331574) is [(1R)-1,3-dimethyl-2-[(1E,3E,5E,7E,9E,11E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11-hexaenyl]cyclohex-2-en-1-yl]methanol.
What is the SMILES notation for [(1R)-1,3-dimethyl-2-[(1E,3E,5E,7E,9E,11E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11-hexaenyl]cyclohex-2-en-1-yl]methanol?
The canonical SMILES for [(1R)-1,3-dimethyl-2-[(1E,3E,5E,7E,9E,11E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11-hexaenyl]cyclohex-2-en-1-yl]methanol is CC1=CCCC(C)(C)[C@H]1CCC(C)CCC/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCC[C@@]1(C)CO.
What is the InChIKey of [(1R)-1,3-dimethyl-2-[(1E,3E,5E,7E,9E,11E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11-hexaenyl]cyclohex-2-en-1-yl]methanol?
The InChIKey is JKPIWTLMUSYPSE-ZSIUKMLPSA-N. The full InChI is InChI=1S/C40H62O/c1-31(18-12-20-33(3)24-26-37-35(5)22-14-28-39(37,7)8)16-10-11-17-32(2)19-13-21-34(4)25-27-38-36(6)23-15-29-40(38,9)30-41/h10-11,13,16-17,19,21-22,25,27,33,37,41H,12,14-15,18,20,23-24,26,28-30H2,1-9H3/b11-10+,19-13+,27-25+,31-16+,32-17+,34-21+/t33?,37-,40-/m0/s1.
What are the key properties of [(1R)-1,3-dimethyl-2-[(1E,3E,5E,7E,9E,11E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11-hexaenyl]cyclohex-2-en-1-yl]methanol?
[(1R)-1,3-dimethyl-2-[(1E,3E,5E,7E,9E,11E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11-hexaenyl]cyclohex-2-en-1-yl]methanol has a molecular weight of 558.94 g/mol, XLogP of 11.96, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1,3-dimethyl-2-[(1E,3E,5E,7E,9E,11E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11-hexaenyl]cyclohex-2-en-1-yl]methanol is sourced from PubChem (CID 137331574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).