(1R)-4-[(1E,3E,5E,7E)-8-[(2S,3R)-3-[(1E,3E,5E,7E)-8-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-2,6-dimethylocta-1,3,5,7-tetraenyl]oxiran-2-yl]-3,7-dimethylocta-1,3,5,7-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

C40H56O3 — CID 163079963

IUPAC(1R)-4-[(1E,3E,5E,7E)-8-[(2S,3R)-3-[(1E,3E,5E,7E)-8-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-2,6-dimethylocta-1,3,5,7-tetraenyl]oxiran-2-yl]-3,7-dimethylocta-1,3,5,7-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
SMILESCC1=C[C@@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/[C@H]1O[C@H]1/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C
InChIInChI=1S/C40H56O3/c1-27(17-19-35-31(5)23-33(41)25-39(35,7)8)13-11-15-29(3)21-37-38(43-37)22-30(4)16-12-14-28(2)18-20-36-32(6)24-34(42)26-40(36,9)10/h11-23,33-35,37-38,41-42H,24-26H2,1-10H3/b15-11+,16-12+,19-17+,20-18+,27-13+,28-14+,29-21+,30-22+/t33-,34-,35+,37-,38+/m1/s1
InChIKeyBNIXPMNFZJMIHI-CNUAGVMYSA-N
MW584.89 g/mol
LogP9.61
Rot. Bonds10

About (1R)-4-[(1E,3E,5E,7E)-8-[(2S,3R)-3-[(1E,3E,5E,7E)-8-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-2,6-dimethylocta-1,3,5,7-tetraenyl]oxiran-2-yl]-3,7-dimethylocta-1,3,5,7-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

(1R)-4-[(1E,3E,5E,7E)-8-[(2S,3R)-3-[(1E,3E,5E,7E)-8-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-2,6-dimethylocta-1,3,5,7-tetraenyl]oxiran-2-yl]-3,7-dimethylocta-1,3,5,7-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol (PubChem CID 163079963) has the molecular formula C40H56O3 and a molecular weight of 584.89 g/mol. Its IUPAC name is (1R)-4-[(1E,3E,5E,7E)-8-[(2S,3R)-3-[(1E,3E,5E,7E)-8-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-2,6-dimethylocta-1,3,5,7-tetraenyl]oxiran-2-yl]-3,7-dimethylocta-1,3,5,7-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1R)-4-[(1E,3E,5E,7E)-8-[(2S,3R)-3-[(1E,3E,5E,7E)-8-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-2,6-dimethylocta-1,3,5,7-tetraenyl]oxiran-2-yl]-3,7-dimethylocta-1,3,5,7-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
PubChem CID163079963
Molecular FormulaC40H56O3
Molecular Weight584.89 g/mol
Exact Mass584.42
IUPAC Name(1R)-4-[(1E,3E,5E,7E)-8-[(2S,3R)-3-[(1E,3E,5E,7E)-8-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-2,6-dimethylocta-1,3,5,7-tetraenyl]oxiran-2-yl]-3,7-dimethylocta-1,3,5,7-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
SMILESCC1=C[C@@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/[C@H]1O[C@H]1/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C
InChIInChI=1S/C40H56O3/c1-27(17-19-35-31(5)23-33(41)25-39(35,7)8)13-11-15-29(3)21-37-38(43-37)22-30(4)16-12-14-28(2)18-20-36-32(6)24-34(42)26-40(36,9)10/h11-23,33-35,37-38,41-42H,24-26H2,1-10H3/b15-11+,16-12+,19-17+,20-18+,27-13+,28-14+,29-21+,30-22+/t33-,34-,35+,37-,38+/m1/s1
InChIKeyBNIXPMNFZJMIHI-CNUAGVMYSA-N
XLogP9.61
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.89
LogP ≤ 59.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R)-4-[(1E,3E,5E,7E)-8-[(2S,3R)-3-[(1E,3E,5E,7E)-8-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-2,6-dimethylocta-1,3,5,7-tetraenyl]oxiran-2-yl]-3,7-dimethylocta-1,3,5,7-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-4-[(1E,3E,5E,7E)-8-[(2S,3R)-3-[(1E,3E,5E,7E)-8-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-2,6-dimethylocta-1,3,5,7-tetraenyl]oxiran-2-yl]-3,7-dimethylocta-1,3,5,7-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
The IUPAC name of (1R)-4-[(1E,3E,5E,7E)-8-[(2S,3R)-3-[(1E,3E,5E,7E)-8-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-2,6-dimethylocta-1,3,5,7-tetraenyl]oxiran-2-yl]-3,7-dimethylocta-1,3,5,7-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol (CID 163079963) is (1R)-4-[(1E,3E,5E,7E)-8-[(2S,3R)-3-[(1E,3E,5E,7E)-8-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-2,6-dimethylocta-1,3,5,7-tetraenyl]oxiran-2-yl]-3,7-dimethylocta-1,3,5,7-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol.
What is the SMILES notation for (1R)-4-[(1E,3E,5E,7E)-8-[(2S,3R)-3-[(1E,3E,5E,7E)-8-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-2,6-dimethylocta-1,3,5,7-tetraenyl]oxiran-2-yl]-3,7-dimethylocta-1,3,5,7-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
The canonical SMILES for (1R)-4-[(1E,3E,5E,7E)-8-[(2S,3R)-3-[(1E,3E,5E,7E)-8-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-2,6-dimethylocta-1,3,5,7-tetraenyl]oxiran-2-yl]-3,7-dimethylocta-1,3,5,7-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol is CC1=C[C@@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/[C@H]1O[C@H]1/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C.
What is the InChIKey of (1R)-4-[(1E,3E,5E,7E)-8-[(2S,3R)-3-[(1E,3E,5E,7E)-8-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-2,6-dimethylocta-1,3,5,7-tetraenyl]oxiran-2-yl]-3,7-dimethylocta-1,3,5,7-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
The InChIKey is BNIXPMNFZJMIHI-CNUAGVMYSA-N. The full InChI is InChI=1S/C40H56O3/c1-27(17-19-35-31(5)23-33(41)25-39(35,7)8)13-11-15-29(3)21-37-38(43-37)22-30(4)16-12-14-28(2)18-20-36-32(6)24-34(42)26-40(36,9)10/h11-23,33-35,37-38,41-42H,24-26H2,1-10H3/b15-11+,16-12+,19-17+,20-18+,27-13+,28-14+,29-21+,30-22+/t33-,34-,35+,37-,38+/m1/s1.
What are the key properties of (1R)-4-[(1E,3E,5E,7E)-8-[(2S,3R)-3-[(1E,3E,5E,7E)-8-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-2,6-dimethylocta-1,3,5,7-tetraenyl]oxiran-2-yl]-3,7-dimethylocta-1,3,5,7-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
(1R)-4-[(1E,3E,5E,7E)-8-[(2S,3R)-3-[(1E,3E,5E,7E)-8-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-2,6-dimethylocta-1,3,5,7-tetraenyl]oxiran-2-yl]-3,7-dimethylocta-1,3,5,7-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol has a molecular weight of 584.89 g/mol, XLogP of 9.61, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-[(1E,3E,5E,7E)-8-[(2S,3R)-3-[(1E,3E,5E,7E)-8-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-2,6-dimethylocta-1,3,5,7-tetraenyl]oxiran-2-yl]-3,7-dimethylocta-1,3,5,7-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol is sourced from PubChem (CID 163079963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).