2-[3,6-dihydroxy-10-(3-hydroxycyclohexyl)-3-[2-(2-methyloctylamino)ethyl]-4-phosphanyloxydeca-1,7,9-trienyl]-3-ethyl-2,3-dihydropyran-6-one

C34H58NO6P — CID 173234720

About 2-[3,6-dihydroxy-10-(3-hydroxycyclohexyl)-3-[2-(2-methyloctylamino)ethyl]-4-phosphanyloxydeca-1,7,9-trienyl]-3-ethyl-2,3-dihydropyran-6-one

2-[3,6-dihydroxy-10-(3-hydroxycyclohexyl)-3-[2-(2-methyloctylamino)ethyl]-4-phosphanyloxydeca-1,7,9-trienyl]-3-ethyl-2,3-dihydropyran-6-one (PubChem CID 173234720) has the molecular formula C34H58NO6P and a molecular weight of 607.81 g/mol. Its IUPAC name is 2-[3,6-dihydroxy-10-(3-hydroxycyclohexyl)-3-[2-(2-methyloctylamino)ethyl]-4-phosphanyloxydeca-1,7,9-trienyl]-3-ethyl-2,3-dihydropyran-6-one.

Molecular Properties

• Compound Name: 2-[3,6-dihydroxy-10-(3-hydroxycyclohexyl)-3-[2-(2-methyloctylamino)ethyl]-4-phosphanyloxydeca-1,7,9-trienyl]-3-ethyl-2,3-dihydropyran-6-one
• PubChem CID: 173234720
• Molecular Formula: C34H58NO6P
• Molecular Weight: 607.81 g/mol
• Exact Mass: 607.40
• IUPAC Name: 2-[3,6-dihydroxy-10-(3-hydroxycyclohexyl)-3-[2-(2-methyloctylamino)ethyl]-4-phosphanyloxydeca-1,7,9-trienyl]-3-ethyl-2,3-dihydropyran-6-one
• SMILES: CCCCCCC(C)CNCCC(O)(C=CC1OC(=O)C=CC1CC)C(CC(O)C=CC=CC1CCCC(O)C1)OP
• InChI: InChI=1S/C34H58NO6P/c1-4-6-7-8-12-26(3)25-35-22-21-34(39,20-19-31-28(5-2)17-18-33(38)40-31)32(41-42)24-30(37)15-10-9-13-27-14-11-16-29(36)23-27/h9-10,13,15,17-20,26-32,35-37,39H,4-8,11-12,14,16,21-25,42H2,1-3H3
• InChIKey: KEPHAZVNMBBOPL-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 108.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.81
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-dihydroxy-10-(3-hydroxycyclohexyl)-3-[2-(2-methyloctylamino)ethyl]-4-phosphanyloxydeca-1,7,9-trienyl]-3-ethyl-2,3-dihydropyran-6-one?

The IUPAC name of 2-[3,6-dihydroxy-10-(3-hydroxycyclohexyl)-3-[2-(2-methyloctylamino)ethyl]-4-phosphanyloxydeca-1,7,9-trienyl]-3-ethyl-2,3-dihydropyran-6-one (CID 173234720) is 2-[3,6-dihydroxy-10-(3-hydroxycyclohexyl)-3-[2-(2-methyloctylamino)ethyl]-4-phosphanyloxydeca-1,7,9-trienyl]-3-ethyl-2,3-dihydropyran-6-one.

What is the SMILES notation for 2-[3,6-dihydroxy-10-(3-hydroxycyclohexyl)-3-[2-(2-methyloctylamino)ethyl]-4-phosphanyloxydeca-1,7,9-trienyl]-3-ethyl-2,3-dihydropyran-6-one?

The canonical SMILES for 2-[3,6-dihydroxy-10-(3-hydroxycyclohexyl)-3-[2-(2-methyloctylamino)ethyl]-4-phosphanyloxydeca-1,7,9-trienyl]-3-ethyl-2,3-dihydropyran-6-one is CCCCCCC(C)CNCCC(O)(C=CC1OC(=O)C=CC1CC)C(CC(O)C=CC=CC1CCCC(O)C1)OP.

What is the InChIKey of 2-[3,6-dihydroxy-10-(3-hydroxycyclohexyl)-3-[2-(2-methyloctylamino)ethyl]-4-phosphanyloxydeca-1,7,9-trienyl]-3-ethyl-2,3-dihydropyran-6-one?

The InChIKey is KEPHAZVNMBBOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58NO6P/c1-4-6-7-8-12-26(3)25-35-22-21-34(39,20-19-31-28(5-2)17-18-33(38)40-31)32(41-42)24-30(37)15-10-9-13-27-14-11-16-29(36)23-27/h9-10,13,15,17-20,26-32,35-37,39H,4-8,11-12,14,16,21-25,42H2,1-3H3.

What are the key properties of 2-[3,6-dihydroxy-10-(3-hydroxycyclohexyl)-3-[2-(2-methyloctylamino)ethyl]-4-phosphanyloxydeca-1,7,9-trienyl]-3-ethyl-2,3-dihydropyran-6-one?

2-[3,6-dihydroxy-10-(3-hydroxycyclohexyl)-3-[2-(2-methyloctylamino)ethyl]-4-phosphanyloxydeca-1,7,9-trienyl]-3-ethyl-2,3-dihydropyran-6-one has a molecular weight of 607.81 g/mol, XLogP of 5.96, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,6-dihydroxy-10-(3-hydroxycyclohexyl)-3-[2-(2-methyloctylamino)ethyl]-4-phosphanyloxydeca-1,7,9-trienyl]-3-ethyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 173234720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).