(5S)-5-methoxy-2-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4S)-4-methoxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-1,3,3-trimethylcyclohexene

C42H56O2 — CID 162933240

About (5S)-5-methoxy-2-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4S)-4-methoxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-1,3,3-trimethylcyclohexene

(5S)-5-methoxy-2-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4S)-4-methoxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-1,3,3-trimethylcyclohexene (PubChem CID 162933240) has the molecular formula C42H56O2 and a molecular weight of 592.91 g/mol. Its IUPAC name is (5S)-5-methoxy-2-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4S)-4-methoxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-1,3,3-trimethylcyclohexene.

Molecular Properties

• Compound Name: (5S)-5-methoxy-2-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4S)-4-methoxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-1,3,3-trimethylcyclohexene
• PubChem CID: 162933240
• Molecular Formula: C42H56O2
• Molecular Weight: 592.91 g/mol
• Exact Mass: 592.43
• IUPAC Name: (5S)-5-methoxy-2-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4S)-4-methoxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-1,3,3-trimethylcyclohexene
• SMILES: CO[C@H]1CC(C)=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C#CC2=C(C)C[C@H](OC)CC2(C)C)C(C)(C)C1
• InChI: InChI=1S/C42H56O2/c1-31(19-15-21-33(3)23-25-39-35(5)27-37(43-11)29-41(39,7)8)17-13-14-18-32(2)20-16-22-34(4)24-26-40-36(6)28-38(44-12)30-42(40,9)10/h13-22,37-38H,27-30H2,1-12H3/b14-13+,19-15+,20-16+,31-17+,32-18+,33-21+,34-22+/t37-,38-/m0/s1
• InChIKey: AISMWPSTESEVLG-FJYHSFPJSA-N
• XLogP: 10.75
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.91
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methoxy-2-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4S)-4-methoxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-1,3,3-trimethylcyclohexene?

The IUPAC name of (5S)-5-methoxy-2-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4S)-4-methoxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-1,3,3-trimethylcyclohexene (CID 162933240) is (5S)-5-methoxy-2-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4S)-4-methoxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-1,3,3-trimethylcyclohexene.

What is the SMILES notation for (5S)-5-methoxy-2-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4S)-4-methoxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-1,3,3-trimethylcyclohexene?

The canonical SMILES for (5S)-5-methoxy-2-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4S)-4-methoxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-1,3,3-trimethylcyclohexene is CO[C@H]1CC(C)=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C#CC2=C(C)C[C@H](OC)CC2(C)C)C(C)(C)C1.

What is the InChIKey of (5S)-5-methoxy-2-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4S)-4-methoxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-1,3,3-trimethylcyclohexene?

The InChIKey is AISMWPSTESEVLG-FJYHSFPJSA-N. The full InChI is InChI=1S/C42H56O2/c1-31(19-15-21-33(3)23-25-39-35(5)27-37(43-11)29-41(39,7)8)17-13-14-18-32(2)20-16-22-34(4)24-26-40-36(6)28-38(44-12)30-42(40,9)10/h13-22,37-38H,27-30H2,1-12H3/b14-13+,19-15+,20-16+,31-17+,32-18+,33-21+,34-22+/t37-,38-/m0/s1.

What are the key properties of (5S)-5-methoxy-2-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4S)-4-methoxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-1,3,3-trimethylcyclohexene?

(5S)-5-methoxy-2-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4S)-4-methoxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-1,3,3-trimethylcyclohexene has a molecular weight of 592.91 g/mol, XLogP of 10.75, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-methoxy-2-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4S)-4-methoxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 162933240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).