(1E,3E,5E,7E,9E,11E,13E,15E)-1,18-bis[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one

C40H56O5 — CID 134749967

About (1E,3E,5E,7E,9E,11E,13E,15E)-1,18-bis[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one

(1E,3E,5E,7E,9E,11E,13E,15E)-1,18-bis[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one (PubChem CID 134749967) has the molecular formula C40H56O5 and a molecular weight of 616.88 g/mol. Its IUPAC name is (1E,3E,5E,7E,9E,11E,13E,15E)-1,18-bis[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one.

Molecular Properties

• Compound Name: (1E,3E,5E,7E,9E,11E,13E,15E)-1,18-bis[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one
• PubChem CID: 134749967
• Molecular Formula: C40H56O5
• Molecular Weight: 616.88 g/mol
• Exact Mass: 616.41
• IUPAC Name: (1E,3E,5E,7E,9E,11E,13E,15E)-1,18-bis[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one
• 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(=O)/C=C1\C(C)(C)C[C@H](O)C[C@@]1(C)O
• InChI: InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-37(5,6)24-32(41)26-39(35,9)44)15-11-12-16-29(2)19-14-20-31(4)34(43)23-36-38(7,8)25-33(42)27-40(36,10)45/h11-21,23,32-33,41-42,44-45H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-23+/t22?,32-,33-,39+,40+/m0/s1
• InChIKey: MMJDJIJUPVPKSW-NYHICDMRSA-N
• XLogP: 7.88
• TPSA: 97.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.88
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1E,3E,5E,7E,9E,11E,13E,15E)-1,18-bis[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one?

The IUPAC name of (1E,3E,5E,7E,9E,11E,13E,15E)-1,18-bis[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one (CID 134749967) is (1E,3E,5E,7E,9E,11E,13E,15E)-1,18-bis[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one.

What is the SMILES notation for (1E,3E,5E,7E,9E,11E,13E,15E)-1,18-bis[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one?

The canonical SMILES for (1E,3E,5E,7E,9E,11E,13E,15E)-1,18-bis[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one 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(=O)/C=C1\C(C)(C)C[C@H](O)C[C@@]1(C)O.

What is the InChIKey of (1E,3E,5E,7E,9E,11E,13E,15E)-1,18-bis[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one?

The InChIKey is MMJDJIJUPVPKSW-NYHICDMRSA-N. The full InChI is InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-37(5,6)24-32(41)26-39(35,9)44)15-11-12-16-29(2)19-14-20-31(4)34(43)23-36-38(7,8)25-33(42)27-40(36,10)45/h11-21,23,32-33,41-42,44-45H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-23+/t22?,32-,33-,39+,40+/m0/s1.

What are the key properties of (1E,3E,5E,7E,9E,11E,13E,15E)-1,18-bis[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one?

(1E,3E,5E,7E,9E,11E,13E,15E)-1,18-bis[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one has a molecular weight of 616.88 g/mol, XLogP of 7.88, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1E,3E,5E,7E,9E,11E,13E,15E)-1,18-bis[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one is sourced from PubChem (CID 134749967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).