[1-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenoxy]carbonylcyclobutyl] 2-methoxyethyl phosphate

C27H38O8P- — CID 177092640

About [1-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenoxy]carbonylcyclobutyl] 2-methoxyethyl phosphate

[1-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenoxy]carbonylcyclobutyl] 2-methoxyethyl phosphate (PubChem CID 177092640) has the molecular formula C27H38O8P- and a molecular weight of 521.57 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-propylphenoxy]carbonylcyclobutyl] 2-methoxyethyl phosphate.

Molecular Properties

• Compound Name: [1-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenoxy]carbonylcyclobutyl] 2-methoxyethyl phosphate
• PubChem CID: 177092640
• Molecular Formula: C27H38O8P-
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.23
• IUPAC Name: [1-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenoxy]carbonylcyclobutyl] 2-methoxyethyl phosphate
• SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCC)cc1OC(=O)C1(OP(=O)([O-])OCCOC)CCC1
• InChI: InChI=1S/C27H39O8P/c1-6-8-20-16-23(28)25(22-15-19(4)9-10-21(22)18(2)3)24(17-20)34-26(29)27(11-7-12-27)35-36(30,31)33-14-13-32-5/h15-17,21-22,28H,2,6-14H2,1,3-5H3,(H,30,31)/p-1/t21-,22+/m0/s1
• InChIKey: FJSBBSICFAPMMP-FCHUYYIVSA-M
• XLogP: 5.34
• TPSA: 114.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-propylphenoxy]carbonylcyclobutyl] 2-methoxyethyl phosphate?

The IUPAC name of [1-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenoxy]carbonylcyclobutyl] 2-methoxyethyl phosphate (CID 177092640) is [1-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenoxy]carbonylcyclobutyl] 2-methoxyethyl 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-propylphenoxy]carbonylcyclobutyl] 2-methoxyethyl phosphate?

The canonical SMILES for [1-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenoxy]carbonylcyclobutyl] 2-methoxyethyl phosphate is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCC)cc1OC(=O)C1(OP(=O)([O-])OCCOC)CCC1.

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

The InChIKey is FJSBBSICFAPMMP-FCHUYYIVSA-M. The full InChI is InChI=1S/C27H39O8P/c1-6-8-20-16-23(28)25(22-15-19(4)9-10-21(22)18(2)3)24(17-20)34-26(29)27(11-7-12-27)35-36(30,31)33-14-13-32-5/h15-17,21-22,28H,2,6-14H2,1,3-5H3,(H,30,31)/p-1/t21-,22+/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-propylphenoxy]carbonylcyclobutyl] 2-methoxyethyl phosphate?

[1-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenoxy]carbonylcyclobutyl] 2-methoxyethyl phosphate has a molecular weight of 521.57 g/mol, XLogP of 5.34, 12 rotatable bonds, 1 hydrogen bond donors, and 8 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-propylphenoxy]carbonylcyclobutyl] 2-methoxyethyl phosphate is sourced from PubChem (CID 177092640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).