(5E)-2-methanidyl-6,10-dimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)trideca-1,5-dien-1-one

C28H45O2- — CID 59271370

About (5E)-2-methanidyl-6,10-dimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)trideca-1,5-dien-1-one

(5E)-2-methanidyl-6,10-dimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)trideca-1,5-dien-1-one (PubChem CID 59271370) has the molecular formula C28H45O2- and a molecular weight of 413.67 g/mol. Its IUPAC name is (5E)-2-methanidyl-6,10-dimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)trideca-1,5-dien-1-one.

Molecular Properties

• Compound Name: (5E)-2-methanidyl-6,10-dimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)trideca-1,5-dien-1-one
• PubChem CID: 59271370
• Molecular Formula: C28H45O2-
• Molecular Weight: 413.67 g/mol
• Exact Mass: 413.34
• IUPAC Name: (5E)-2-methanidyl-6,10-dimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)trideca-1,5-dien-1-one
• SMILES: [CH2-]C(=C=O)CC/C=C(\C)CCCC(C)CCCC1(C)CCC2=CCC(C)C(C)C2O1
• InChI: InChI=1S/C28H45O2/c1-21(12-8-13-23(3)20-29)10-7-11-22(2)14-9-18-28(6)19-17-26-16-15-24(4)25(5)27(26)30-28/h12,16,22,24-25,27H,3,7-11,13-15,17-19H2,1-2,4-6H3/q-1/b21-12+
• InChIKey: XBPIDPZDSYCLBU-CIAFOILYSA-N
• XLogP: 7.82
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.67
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-2-methanidyl-6,10-dimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)trideca-1,5-dien-1-one?

The IUPAC name of (5E)-2-methanidyl-6,10-dimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)trideca-1,5-dien-1-one (CID 59271370) is (5E)-2-methanidyl-6,10-dimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)trideca-1,5-dien-1-one.

What is the SMILES notation for (5E)-2-methanidyl-6,10-dimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)trideca-1,5-dien-1-one?

The canonical SMILES for (5E)-2-methanidyl-6,10-dimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)trideca-1,5-dien-1-one is [CH2-]C(=C=O)CC/C=C(\C)CCCC(C)CCCC1(C)CCC2=CCC(C)C(C)C2O1.

What is the InChIKey of (5E)-2-methanidyl-6,10-dimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)trideca-1,5-dien-1-one?

The InChIKey is XBPIDPZDSYCLBU-CIAFOILYSA-N. The full InChI is InChI=1S/C28H45O2/c1-21(12-8-13-23(3)20-29)10-7-11-22(2)14-9-18-28(6)19-17-26-16-15-24(4)25(5)27(26)30-28/h12,16,22,24-25,27H,3,7-11,13-15,17-19H2,1-2,4-6H3/q-1/b21-12+.

What are the key properties of (5E)-2-methanidyl-6,10-dimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)trideca-1,5-dien-1-one?

(5E)-2-methanidyl-6,10-dimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)trideca-1,5-dien-1-one has a molecular weight of 413.67 g/mol, XLogP of 7.82, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-methanidyl-6,10-dimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)trideca-1,5-dien-1-one is sourced from PubChem (CID 59271370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).