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

C28H44NO7P — CID 177092779

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

[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(ethylamino)-2-[hydroxy(propan-2-yloxy)phosphoryl]oxyacetate (PubChem CID 177092779) has the molecular formula C28H44NO7P and a molecular weight of 537.63 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] 2-(ethylamino)-2-[hydroxy(propan-2-yloxy)phosphoryl]oxyacetate.

Molecular Properties

• Compound Name: [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(ethylamino)-2-[hydroxy(propan-2-yloxy)phosphoryl]oxyacetate
• PubChem CID: 177092779
• Molecular Formula: C28H44NO7P
• Molecular Weight: 537.63 g/mol
• Exact Mass: 537.29
• IUPAC Name: [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(ethylamino)-2-[hydroxy(propan-2-yloxy)phosphoryl]oxyacetate
• SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)C(NCC)OP(=O)(O)OC(C)C
• InChI: InChI=1S/C28H44NO7P/c1-8-10-11-12-21-16-24(30)26(23-15-20(7)13-14-22(23)18(3)4)25(17-21)34-28(31)27(29-9-2)36-37(32,33)35-19(5)6/h15-17,19,22-23,27,29-30H,3,8-14H2,1-2,4-7H3,(H,32,33)/t22-,23+,27?/m0/s1
• InChIKey: NYMZJLSQNOCAQD-FOCHENRBSA-N
• XLogP: 6.52
• TPSA: 114.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.63
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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] 2-(ethylamino)-2-[hydroxy(propan-2-yloxy)phosphoryl]oxyacetate?

The IUPAC name of [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(ethylamino)-2-[hydroxy(propan-2-yloxy)phosphoryl]oxyacetate (CID 177092779) is [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(ethylamino)-2-[hydroxy(propan-2-yloxy)phosphoryl]oxyacetate.

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] 2-(ethylamino)-2-[hydroxy(propan-2-yloxy)phosphoryl]oxyacetate?

The canonical SMILES for [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(ethylamino)-2-[hydroxy(propan-2-yloxy)phosphoryl]oxyacetate is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)C(NCC)OP(=O)(O)OC(C)C.

What is the InChIKey of [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(ethylamino)-2-[hydroxy(propan-2-yloxy)phosphoryl]oxyacetate?

The InChIKey is NYMZJLSQNOCAQD-FOCHENRBSA-N. The full InChI is InChI=1S/C28H44NO7P/c1-8-10-11-12-21-16-24(30)26(23-15-20(7)13-14-22(23)18(3)4)25(17-21)34-28(31)27(29-9-2)36-37(32,33)35-19(5)6/h15-17,19,22-23,27,29-30H,3,8-14H2,1-2,4-7H3,(H,32,33)/t22-,23+,27?/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] 2-(ethylamino)-2-[hydroxy(propan-2-yloxy)phosphoryl]oxyacetate?

[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(ethylamino)-2-[hydroxy(propan-2-yloxy)phosphoryl]oxyacetate has a molecular weight of 537.63 g/mol, XLogP of 6.52, 14 rotatable bonds, 3 hydrogen bond donors, and 7 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] 2-(ethylamino)-2-[hydroxy(propan-2-yloxy)phosphoryl]oxyacetate is sourced from PubChem (CID 177092779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).