[1-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylcyclopentyl] 2-propylpentyl phosphate

C35H54O7P- — CID 177092712

About [1-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylcyclopentyl] 2-propylpentyl phosphate

[1-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylcyclopentyl] 2-propylpentyl phosphate (PubChem CID 177092712) has the molecular formula C35H54O7P- and a molecular weight of 617.78 g/mol. Its IUPAC name is [1-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylcyclopentyl] 2-propylpentyl phosphate.

Molecular Properties

• Compound Name: [1-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylcyclopentyl] 2-propylpentyl phosphate
• PubChem CID: 177092712
• Molecular Formula: C35H54O7P-
• Molecular Weight: 617.78 g/mol
• Exact Mass: 617.36
• IUPAC Name: [1-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylcyclopentyl] 2-propylpentyl phosphate
• SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)C1(OP(=O)([O-])OCC(CCC)CCC)CCCC1
• InChI: InChI=1S/C35H55O7P/c1-7-10-11-16-28-22-31(36)33(30-21-26(6)17-18-29(30)25(4)5)32(23-28)41-34(37)35(19-12-13-20-35)42-43(38,39)40-24-27(14-8-2)15-9-3/h21-23,27,29-30,36H,4,7-20,24H2,1-3,5-6H3,(H,38,39)/p-1/t29-,30+/m0/s1
• InChIKey: MQAOUTUXJNYORD-XZWHSSHBSA-M
• XLogP: 9.08
• TPSA: 105.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.78
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	1
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylcyclopentyl] 2-propylpentyl phosphate?

The IUPAC name of [1-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylcyclopentyl] 2-propylpentyl phosphate (CID 177092712) is [1-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylcyclopentyl] 2-propylpentyl phosphate.

What is the SMILES notation for [1-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylcyclopentyl] 2-propylpentyl phosphate?

The canonical SMILES for [1-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylcyclopentyl] 2-propylpentyl phosphate is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)C1(OP(=O)([O-])OCC(CCC)CCC)CCCC1.

What is the InChIKey of [1-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylcyclopentyl] 2-propylpentyl phosphate?

The InChIKey is MQAOUTUXJNYORD-XZWHSSHBSA-M. The full InChI is InChI=1S/C35H55O7P/c1-7-10-11-16-28-22-31(36)33(30-21-26(6)17-18-29(30)25(4)5)32(23-28)41-34(37)35(19-12-13-20-35)42-43(38,39)40-24-27(14-8-2)15-9-3/h21-23,27,29-30,36H,4,7-20,24H2,1-3,5-6H3,(H,38,39)/p-1/t29-,30+/m0/s1.

What are the key properties of [1-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylcyclopentyl] 2-propylpentyl phosphate?

[1-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylcyclopentyl] 2-propylpentyl phosphate has a molecular weight of 617.78 g/mol, XLogP of 9.08, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylcyclopentyl] 2-propylpentyl phosphate is sourced from PubChem (CID 177092712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).