[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-phosphonooxycyclopentane-1-carboxylate

C27H39O7P — CID 177092579

About [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-phosphonooxycyclopentane-1-carboxylate

[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-phosphonooxycyclopentane-1-carboxylate (PubChem CID 177092579) has the molecular formula C27H39O7P and a molecular weight of 506.58 g/mol. Its IUPAC name is [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-phosphonooxycyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-phosphonooxycyclopentane-1-carboxylate
• PubChem CID: 177092579
• Molecular Formula: C27H39O7P
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.24
• IUPAC Name: [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-phosphonooxycyclopentane-1-carboxylate
• SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)C1(OP(=O)(O)O)CCCC1
• InChI: InChI=1S/C27H39O7P/c1-5-6-7-10-20-16-23(28)25(22-15-19(4)11-12-21(22)18(2)3)24(17-20)33-26(29)27(13-8-9-14-27)34-35(30,31)32/h15-17,21-22,28H,2,5-14H2,1,3-4H3,(H2,30,31,32)/t21-,22+/m0/s1
• InChIKey: TXFUOOUVRUHAPB-FCHUYYIVSA-N
• XLogP: 6.47
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-phosphonooxycyclopentane-1-carboxylate?

The IUPAC name of [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-phosphonooxycyclopentane-1-carboxylate (CID 177092579) is [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-phosphonooxycyclopentane-1-carboxylate.

What is the SMILES notation for [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-phosphonooxycyclopentane-1-carboxylate?

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

What is the InChIKey of [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-phosphonooxycyclopentane-1-carboxylate?

The InChIKey is TXFUOOUVRUHAPB-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H39O7P/c1-5-6-7-10-20-16-23(28)25(22-15-19(4)11-12-21(22)18(2)3)24(17-20)33-26(29)27(13-8-9-14-27)34-35(30,31)32/h15-17,21-22,28H,2,5-14H2,1,3-4H3,(H2,30,31,32)/t21-,22+/m0/s1.

What are the key properties of [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-phosphonooxycyclopentane-1-carboxylate?

[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-phosphonooxycyclopentane-1-carboxylate has a molecular weight of 506.58 g/mol, XLogP of 6.47, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-phosphonooxycyclopentane-1-carboxylate is sourced from PubChem (CID 177092579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).