trans-(1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol

C40H58O4 — CID 163054441

About trans-(1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol

trans-(1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol (PubChem CID 163054441) has the molecular formula C40H58O4 and a molecular weight of 602.90 g/mol. Its IUPAC name is trans-(1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol
• PubChem CID: 163054441
• Molecular Formula: C40H58O4
• Molecular Weight: 602.90 g/mol
• Exact Mass: 602.43
• IUPAC Name: trans-(1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol
• SMILES: C/C(C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1C(C)(C)C[C@H](O)C[C@@]1(C)O
• InChI: InChI=1S/C40H58O4/c1-29(17-13-19-31(3)21-23-35-37(5,6)25-33(41)27-39(35,9)43)15-11-12-16-30(2)18-14-20-32(4)22-24-36-38(7,8)26-34(42)28-40(36,10)44/h11-23,33-35,41-44H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+/t24?,33-,34-,35?,39+,40+/m0/s1
• InChIKey: CSPFTKVVQSYLRS-CLTPCBEUSA-N
• XLogP: 8.56
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.90
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol?

The IUPAC name of trans-(1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol (CID 163054441) is trans-(1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol.

What is the SMILES notation for trans-(1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol?

The canonical SMILES for trans-(1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol is C/C(C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1C(C)(C)C[C@H](O)C[C@@]1(C)O.

What is the InChIKey of trans-(1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol?

The InChIKey is CSPFTKVVQSYLRS-CLTPCBEUSA-N. The full InChI is InChI=1S/C40H58O4/c1-29(17-13-19-31(3)21-23-35-37(5,6)25-33(41)27-39(35,9)43)15-11-12-16-30(2)18-14-20-32(4)22-24-36-38(7,8)26-34(42)28-40(36,10)44/h11-23,33-35,41-44H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+/t24?,33-,34-,35?,39+,40+/m0/s1.

What are the key properties of trans-(1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol?

trans-(1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol has a molecular weight of 602.90 g/mol, XLogP of 8.56, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol is sourced from PubChem (CID 163054441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).