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

C31H47O7P — CID 177092910

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

[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[hydroxy(pentoxy)phosphoryl]oxycyclobutane-1-carboxylate (PubChem CID 177092910) 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(pentoxy)phosphoryl]oxycyclobutane-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(pentoxy)phosphoryl]oxycyclobutane-1-carboxylate
• PubChem CID: 177092910
• 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(pentoxy)phosphoryl]oxycyclobutane-1-carboxylate
• SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)C1(OP(=O)(O)OCCCCC)CCC1
• InChI: InChI=1S/C31H47O7P/c1-6-8-10-13-24-20-27(32)29(26-19-23(5)14-15-25(26)22(3)4)28(21-24)37-30(33)31(16-12-17-31)38-39(34,35)36-18-11-9-7-2/h19-21,25-26,32H,3,6-18H2,1-2,4-5H3,(H,34,35)/t25-,26+/m0/s1
• InChIKey: WFYIXGPUISUQKT-IZZNHLLZSA-N
• XLogP: 8.29
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• 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(pentoxy)phosphoryl]oxycyclobutane-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(pentoxy)phosphoryl]oxycyclobutane-1-carboxylate (CID 177092910) is [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[hydroxy(pentoxy)phosphoryl]oxycyclobutane-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(pentoxy)phosphoryl]oxycyclobutane-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(pentoxy)phosphoryl]oxycyclobutane-1-carboxylate is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)C1(OP(=O)(O)OCCCCC)CCC1.

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(pentoxy)phosphoryl]oxycyclobutane-1-carboxylate?

The InChIKey is WFYIXGPUISUQKT-IZZNHLLZSA-N. The full InChI is InChI=1S/C31H47O7P/c1-6-8-10-13-24-20-27(32)29(26-19-23(5)14-15-25(26)22(3)4)28(21-24)37-30(33)31(16-12-17-31)38-39(34,35)36-18-11-9-7-2/h19-21,25-26,32H,3,6-18H2,1-2,4-5H3,(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(pentoxy)phosphoryl]oxycyclobutane-1-carboxylate?

[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[hydroxy(pentoxy)phosphoryl]oxycyclobutane-1-carboxylate has a molecular weight of 562.68 g/mol, XLogP of 8.29, 15 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(pentoxy)phosphoryl]oxycyclobutane-1-carboxylate is sourced from PubChem (CID 177092910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).