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

C32H48O7P- — CID 177092890

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

[1-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylcyclopentyl] pentyl phosphate (PubChem CID 177092890) has the molecular formula C32H48O7P- and a molecular weight of 575.70 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] pentyl 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] pentyl phosphate
• PubChem CID: 177092890
• Molecular Formula: C32H48O7P-
• Molecular Weight: 575.70 g/mol
• Exact Mass: 575.31
• IUPAC Name: [1-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylcyclopentyl] pentyl phosphate
• SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)C1(OP(=O)([O-])OCCCCC)CCCC1
• InChI: InChI=1S/C32H49O7P/c1-6-8-10-14-25-21-28(33)30(27-20-24(5)15-16-26(27)23(3)4)29(22-25)38-31(34)32(17-11-12-18-32)39-40(35,36)37-19-13-9-7-2/h20-22,26-27,33H,3,6-19H2,1-2,4-5H3,(H,35,36)/p-1/t26-,27+/m0/s1
• InChIKey: REHXERLXQXRZMY-RRPNLBNLSA-M
• XLogP: 8.05
• TPSA: 105.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.70
LogP ≤ 5	8.05
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] pentyl 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] pentyl phosphate (CID 177092890) is [1-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylcyclopentyl] pentyl 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] pentyl 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] pentyl phosphate is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)C1(OP(=O)([O-])OCCCCC)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] pentyl phosphate?

The InChIKey is REHXERLXQXRZMY-RRPNLBNLSA-M. The full InChI is InChI=1S/C32H49O7P/c1-6-8-10-14-25-21-28(33)30(27-20-24(5)15-16-26(27)23(3)4)29(22-25)38-31(34)32(17-11-12-18-32)39-40(35,36)37-19-13-9-7-2/h20-22,26-27,33H,3,6-19H2,1-2,4-5H3,(H,35,36)/p-1/t26-,27+/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] pentyl phosphate?

[1-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylcyclopentyl] pentyl phosphate has a molecular weight of 575.70 g/mol, XLogP of 8.05, 15 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] pentyl phosphate is sourced from PubChem (CID 177092890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).