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

C33H50O7P- — CID 177092504

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

heptyl [1-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylcyclobutyl] phosphate (PubChem CID 177092504) has the molecular formula C33H50O7P- and a molecular weight of 589.73 g/mol. Its IUPAC name is heptyl [1-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylcyclobutyl] phosphate.

Molecular Properties

• Compound Name: heptyl [1-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylcyclobutyl] phosphate
• PubChem CID: 177092504
• Molecular Formula: C33H50O7P-
• Molecular Weight: 589.73 g/mol
• Exact Mass: 589.33
• IUPAC Name: heptyl [1-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylcyclobutyl] phosphate
• SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)C1(OP(=O)([O-])OCCCCCCC)CCC1
• InChI: InChI=1S/C33H51O7P/c1-6-8-10-11-13-20-38-41(36,37)40-33(18-14-19-33)32(35)39-30-23-26(15-12-9-7-2)22-29(34)31(30)28-21-25(5)16-17-27(28)24(3)4/h21-23,27-28,34H,3,6-20H2,1-2,4-5H3,(H,36,37)/p-1/t27-,28+/m0/s1
• InChIKey: IZZCUQJYPXWOLF-WUFINQPMSA-M
• XLogP: 8.44
• TPSA: 105.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.73
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of heptyl [1-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylcyclobutyl] phosphate (CID 177092504) is heptyl [1-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylcyclobutyl] phosphate.

What is the SMILES notation for heptyl [1-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylcyclobutyl] phosphate?

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

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

The InChIKey is IZZCUQJYPXWOLF-WUFINQPMSA-M. The full InChI is InChI=1S/C33H51O7P/c1-6-8-10-11-13-20-38-41(36,37)40-33(18-14-19-33)32(35)39-30-23-26(15-12-9-7-2)22-29(34)31(30)28-21-25(5)16-17-27(28)24(3)4/h21-23,27-28,34H,3,6-20H2,1-2,4-5H3,(H,36,37)/p-1/t27-,28+/m0/s1.

What are the key properties of heptyl [1-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylcyclobutyl] phosphate?

heptyl [1-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylcyclobutyl] phosphate has a molecular weight of 589.73 g/mol, XLogP of 8.44, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for heptyl [1-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylcyclobutyl] phosphate is sourced from PubChem (CID 177092504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).