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

C30H40NO7P — CID 177092772

IUPAC[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 2-(ethylamino)-2-[hydroxy(phenylmethoxy)phosphoryl]oxyacetate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCC)cc1OC(=O)C(NCC)OP(=O)(O)OCc1ccccc1
InChIInChI=1S/C30H40NO7P/c1-6-11-23-17-26(32)28(25-16-21(5)14-15-24(25)20(3)4)27(18-23)37-30(33)29(31-7-2)38-39(34,35)36-19-22-12-9-8-10-13-22/h8-10,12-13,16-18,24-25,29,31-32H,3,6-7,11,14-15,19H2,1-2,4-5H3,(H,34,35)/t24-,25+,29?/m0/s1
InChIKeyHLYFJMXUUWKSPH-FEFWDCFMSA-N
MW557.62 g/mol
LogP6.54
Rot. Bonds13

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

[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 2-(ethylamino)-2-[hydroxy(phenylmethoxy)phosphoryl]oxyacetate (PubChem CID 177092772) has the molecular formula C30H40NO7P and a molecular weight of 557.62 g/mol. Its IUPAC name is [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 2-(ethylamino)-2-[hydroxy(phenylmethoxy)phosphoryl]oxyacetate.

Molecular Properties

Compound Name[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 2-(ethylamino)-2-[hydroxy(phenylmethoxy)phosphoryl]oxyacetate
PubChem CID177092772
Molecular FormulaC30H40NO7P
Molecular Weight557.62 g/mol
Exact Mass557.25
IUPAC Name[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 2-(ethylamino)-2-[hydroxy(phenylmethoxy)phosphoryl]oxyacetate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCC)cc1OC(=O)C(NCC)OP(=O)(O)OCc1ccccc1
InChIInChI=1S/C30H40NO7P/c1-6-11-23-17-26(32)28(25-16-21(5)14-15-24(25)20(3)4)27(18-23)37-30(33)29(31-7-2)38-39(34,35)36-19-22-12-9-8-10-13-22/h8-10,12-13,16-18,24-25,29,31-32H,3,6-7,11,14-15,19H2,1-2,4-5H3,(H,34,35)/t24-,25+,29?/m0/s1
InChIKeyHLYFJMXUUWKSPH-FEFWDCFMSA-N
XLogP6.54
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.62
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 2-(ethylamino)-2-[hydroxy(phenylmethoxy)phosphoryl]oxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-propylphenyl] 2-(ethylamino)-2-[hydroxy(phenylmethoxy)phosphoryl]oxyacetate?
The IUPAC name of [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 2-(ethylamino)-2-[hydroxy(phenylmethoxy)phosphoryl]oxyacetate (CID 177092772) is [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 2-(ethylamino)-2-[hydroxy(phenylmethoxy)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-propylphenyl] 2-(ethylamino)-2-[hydroxy(phenylmethoxy)phosphoryl]oxyacetate?
The canonical SMILES for [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 2-(ethylamino)-2-[hydroxy(phenylmethoxy)phosphoryl]oxyacetate is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCC)cc1OC(=O)C(NCC)OP(=O)(O)OCc1ccccc1.
What is the InChIKey of [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 2-(ethylamino)-2-[hydroxy(phenylmethoxy)phosphoryl]oxyacetate?
The InChIKey is HLYFJMXUUWKSPH-FEFWDCFMSA-N. The full InChI is InChI=1S/C30H40NO7P/c1-6-11-23-17-26(32)28(25-16-21(5)14-15-24(25)20(3)4)27(18-23)37-30(33)29(31-7-2)38-39(34,35)36-19-22-12-9-8-10-13-22/h8-10,12-13,16-18,24-25,29,31-32H,3,6-7,11,14-15,19H2,1-2,4-5H3,(H,34,35)/t24-,25+,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-propylphenyl] 2-(ethylamino)-2-[hydroxy(phenylmethoxy)phosphoryl]oxyacetate?
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 2-(ethylamino)-2-[hydroxy(phenylmethoxy)phosphoryl]oxyacetate has a molecular weight of 557.62 g/mol, XLogP of 6.54, 13 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-propylphenyl] 2-(ethylamino)-2-[hydroxy(phenylmethoxy)phosphoryl]oxyacetate is sourced from PubChem (CID 177092772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).