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

C34H53O7P — CID 177092494

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

[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[heptoxy(hydroxy)phosphoryl]oxycyclopentane-1-carboxylate (PubChem CID 177092494) has the molecular formula C34H53O7P and a molecular weight of 604.77 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-[heptoxy(hydroxy)phosphoryl]oxycyclopentane-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-[heptoxy(hydroxy)phosphoryl]oxycyclopentane-1-carboxylate
• PubChem CID: 177092494
• Molecular Formula: C34H53O7P
• Molecular Weight: 604.77 g/mol
• Exact Mass: 604.35
• IUPAC Name: [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[heptoxy(hydroxy)phosphoryl]oxycyclopentane-1-carboxylate
• SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)C1(OP(=O)(O)OCCCCCCC)CCCC1
• InChI: InChI=1S/C34H53O7P/c1-6-8-10-11-15-21-39-42(37,38)41-34(19-13-14-20-34)33(36)40-31-24-27(16-12-9-7-2)23-30(35)32(31)29-22-26(5)17-18-28(29)25(3)4/h22-24,28-29,35H,3,6-21H2,1-2,4-5H3,(H,37,38)/t28-,29+/m0/s1
• InChIKey: DFMVPHRTWRDJLB-URLMMPGGSA-N
• XLogP: 9.46
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.77
LogP ≤ 5	9.46
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-[heptoxy(hydroxy)phosphoryl]oxycyclopentane-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-[heptoxy(hydroxy)phosphoryl]oxycyclopentane-1-carboxylate (CID 177092494) is [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[heptoxy(hydroxy)phosphoryl]oxycyclopentane-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-[heptoxy(hydroxy)phosphoryl]oxycyclopentane-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-[heptoxy(hydroxy)phosphoryl]oxycyclopentane-1-carboxylate is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)C1(OP(=O)(O)OCCCCCCC)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-[heptoxy(hydroxy)phosphoryl]oxycyclopentane-1-carboxylate?

The InChIKey is DFMVPHRTWRDJLB-URLMMPGGSA-N. The full InChI is InChI=1S/C34H53O7P/c1-6-8-10-11-15-21-39-42(37,38)41-34(19-13-14-20-34)33(36)40-31-24-27(16-12-9-7-2)23-30(35)32(31)29-22-26(5)17-18-28(29)25(3)4/h22-24,28-29,35H,3,6-21H2,1-2,4-5H3,(H,37,38)/t28-,29+/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-[heptoxy(hydroxy)phosphoryl]oxycyclopentane-1-carboxylate?

[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[heptoxy(hydroxy)phosphoryl]oxycyclopentane-1-carboxylate has a molecular weight of 604.77 g/mol, XLogP of 9.46, 17 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-[heptoxy(hydroxy)phosphoryl]oxycyclopentane-1-carboxylate is sourced from PubChem (CID 177092494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).