(1R)-4-[18-[(1S,4R)-4-hydroxy-2-methylcyclohex-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

C38H52O2 — CID 90709140

IUPAC(1R)-4-[18-[(1S,4R)-4-hydroxy-2-methylcyclohex-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
SMILESCC(C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1CC[C@@H](O)C=C1C
InChIInChI=1S/C38H52O2/c1-28(15-11-17-30(3)19-21-34-22-23-35(39)25-32(34)5)13-9-10-14-29(2)16-12-18-31(4)20-24-37-33(6)26-36(40)27-38(37,7)8/h9-21,24-25,34-36,39-40H,22-23,26-27H2,1-8H3/t34-,35-,36-/m1/s1
InChIKeyKCAIKHIQSZPKAJ-KUFDTJSHSA-N
MW540.83 g/mol
LogP9.77
Rot. Bonds10

About (1R)-4-[18-[(1S,4R)-4-hydroxy-2-methylcyclohex-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

(1R)-4-[18-[(1S,4R)-4-hydroxy-2-methylcyclohex-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 (PubChem CID 90709140) has the molecular formula C38H52O2 and a molecular weight of 540.83 g/mol. Its IUPAC name is (1R)-4-[18-[(1S,4R)-4-hydroxy-2-methylcyclohex-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.

Molecular Properties

Compound Name(1R)-4-[18-[(1S,4R)-4-hydroxy-2-methylcyclohex-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
PubChem CID90709140
Molecular FormulaC38H52O2
Molecular Weight540.83 g/mol
Exact Mass540.40
IUPAC Name(1R)-4-[18-[(1S,4R)-4-hydroxy-2-methylcyclohex-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
SMILESCC(C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1CC[C@@H](O)C=C1C
InChIInChI=1S/C38H52O2/c1-28(15-11-17-30(3)19-21-34-22-23-35(39)25-32(34)5)13-9-10-14-29(2)16-12-18-31(4)20-24-37-33(6)26-36(40)27-38(37,7)8/h9-21,24-25,34-36,39-40H,22-23,26-27H2,1-8H3/t34-,35-,36-/m1/s1
InChIKeyKCAIKHIQSZPKAJ-KUFDTJSHSA-N
XLogP9.77
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.83
LogP ≤ 59.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R)-4-[18-[(1S,4R)-4-hydroxy-2-methylcyclohex-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 with MolForge

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Related Compounds

4-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl)-3,5,5-trimethylcyclohex-3-en-1-ol
CID 155908461
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19Z,21Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 101480823
(1S)-4-[18-[(1R,4R)-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
CID 90820720
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-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;(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)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-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;(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-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 158530810
(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
ethene;4-[(1E,3E,5E,7E,9E,11E,13E,15Z,17E)-18-(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 157488315
(1R)-4-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 122174101
(1R)-4-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-7-(hydroxymethyl)-18-[(1S,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,12,16-trimethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 163002085
4-[(1E,3Z,5E,7E,9E,11Z)-13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 131751907
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-7,12,16-trimethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 172541104
(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,4,6,6-tetramethylcyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol
CID 58776156
13-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal
CID 72745545

Frequently Asked Questions

What is the IUPAC name of (1R)-4-[18-[(1S,4R)-4-hydroxy-2-methylcyclohex-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?
The IUPAC name of (1R)-4-[18-[(1S,4R)-4-hydroxy-2-methylcyclohex-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 (CID 90709140) is (1R)-4-[18-[(1S,4R)-4-hydroxy-2-methylcyclohex-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.
What is the SMILES notation for (1R)-4-[18-[(1S,4R)-4-hydroxy-2-methylcyclohex-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?
The canonical SMILES for (1R)-4-[18-[(1S,4R)-4-hydroxy-2-methylcyclohex-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 is CC(C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1CC[C@@H](O)C=C1C.
What is the InChIKey of (1R)-4-[18-[(1S,4R)-4-hydroxy-2-methylcyclohex-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?
The InChIKey is KCAIKHIQSZPKAJ-KUFDTJSHSA-N. The full InChI is InChI=1S/C38H52O2/c1-28(15-11-17-30(3)19-21-34-22-23-35(39)25-32(34)5)13-9-10-14-29(2)16-12-18-31(4)20-24-37-33(6)26-36(40)27-38(37,7)8/h9-21,24-25,34-36,39-40H,22-23,26-27H2,1-8H3/t34-,35-,36-/m1/s1.
What are the key properties of (1R)-4-[18-[(1S,4R)-4-hydroxy-2-methylcyclohex-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?
(1R)-4-[18-[(1S,4R)-4-hydroxy-2-methylcyclohex-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 has a molecular weight of 540.83 g/mol, XLogP of 9.77, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-[18-[(1S,4R)-4-hydroxy-2-methylcyclohex-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 is sourced from PubChem (CID 90709140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).