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

C31H47O7P — CID 177092692

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

[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[hydroxy(propan-2-yloxy)phosphoryl]oxycyclohexane-1-carboxylate (PubChem CID 177092692) has the molecular formula C31H47O7P and a molecular weight of 562.68 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-[hydroxy(propan-2-yloxy)phosphoryl]oxycyclohexane-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-[hydroxy(propan-2-yloxy)phosphoryl]oxycyclohexane-1-carboxylate
• PubChem CID: 177092692
• Molecular Formula: C31H47O7P
• Molecular Weight: 562.68 g/mol
• Exact Mass: 562.31
• IUPAC Name: [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[hydroxy(propan-2-yloxy)phosphoryl]oxycyclohexane-1-carboxylate
• SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)C1(OP(=O)(O)OC(C)C)CCCCC1
• InChI: InChI=1S/C31H47O7P/c1-7-8-10-13-24-19-27(32)29(26-18-23(6)14-15-25(26)21(2)3)28(20-24)36-30(33)31(16-11-9-12-17-31)38-39(34,35)37-22(4)5/h18-20,22,25-26,32H,2,7-17H2,1,3-6H3,(H,34,35)/t25-,26+/m0/s1
• InChIKey: IEYUYMUTXVIMQO-IZZNHLLZSA-N
• XLogP: 8.29
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.68
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[hydroxy(propan-2-yloxy)phosphoryl]oxycyclohexane-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-[hydroxy(propan-2-yloxy)phosphoryl]oxycyclohexane-1-carboxylate (CID 177092692) is [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[hydroxy(propan-2-yloxy)phosphoryl]oxycyclohexane-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-[hydroxy(propan-2-yloxy)phosphoryl]oxycyclohexane-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-[hydroxy(propan-2-yloxy)phosphoryl]oxycyclohexane-1-carboxylate is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)C1(OP(=O)(O)OC(C)C)CCCCC1.

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-[hydroxy(propan-2-yloxy)phosphoryl]oxycyclohexane-1-carboxylate?

The InChIKey is IEYUYMUTXVIMQO-IZZNHLLZSA-N. The full InChI is InChI=1S/C31H47O7P/c1-7-8-10-13-24-19-27(32)29(26-18-23(6)14-15-25(26)21(2)3)28(20-24)36-30(33)31(16-11-9-12-17-31)38-39(34,35)37-22(4)5/h18-20,22,25-26,32H,2,7-17H2,1,3-6H3,(H,34,35)/t25-,26+/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-[hydroxy(propan-2-yloxy)phosphoryl]oxycyclohexane-1-carboxylate?

[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[hydroxy(propan-2-yloxy)phosphoryl]oxycyclohexane-1-carboxylate has a molecular weight of 562.68 g/mol, XLogP of 8.29, 12 rotatable bonds, 2 hydrogen bond donors, and 6 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-[hydroxy(propan-2-yloxy)phosphoryl]oxycyclohexane-1-carboxylate is sourced from PubChem (CID 177092692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).