[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxycyclopentane-1-carboxylate

C29H44NO7P — CID 177092718

IUPAC[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxycyclopentane-1-carboxylate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCC)cc1OC(=O)C1(OP(=O)(O)OCCN(C)C)CCCC1
InChIInChI=1S/C29H44NO7P/c1-7-10-22-18-25(31)27(24-17-21(4)11-12-23(24)20(2)3)26(19-22)36-28(32)29(13-8-9-14-29)37-38(33,34)35-16-15-30(5)6/h17-19,23-24,31H,2,7-16H2,1,3-6H3,(H,33,34)/t23-,24+/m0/s1
InChIKeyYHAABRURVBAUMU-BJKOFHAPSA-N
MW549.65 g/mol
LogP6.27
Rot. Bonds12

About [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxycyclopentane-1-carboxylate

[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxycyclopentane-1-carboxylate (PubChem CID 177092718) has the molecular formula C29H44NO7P and a molecular weight of 549.65 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] 1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]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-propylphenyl] 1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxycyclopentane-1-carboxylate
PubChem CID177092718
Molecular FormulaC29H44NO7P
Molecular Weight549.65 g/mol
Exact Mass549.29
IUPAC Name[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxycyclopentane-1-carboxylate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCC)cc1OC(=O)C1(OP(=O)(O)OCCN(C)C)CCCC1
InChIInChI=1S/C29H44NO7P/c1-7-10-22-18-25(31)27(24-17-21(4)11-12-23(24)20(2)3)26(19-22)36-28(32)29(13-8-9-14-29)37-38(33,34)35-16-15-30(5)6/h17-19,23-24,31H,2,7-16H2,1,3-6H3,(H,33,34)/t23-,24+/m0/s1
InChIKeyYHAABRURVBAUMU-BJKOFHAPSA-N
XLogP6.27
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.65
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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] 1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxycyclopentane-1-carboxylate 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] 1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]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-propylphenyl] 1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxycyclopentane-1-carboxylate (CID 177092718) is [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]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-propylphenyl] 1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]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-propylphenyl] 1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxycyclopentane-1-carboxylate is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCC)cc1OC(=O)C1(OP(=O)(O)OCCN(C)C)CCCC1.
What is the InChIKey of [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxycyclopentane-1-carboxylate?
The InChIKey is YHAABRURVBAUMU-BJKOFHAPSA-N. The full InChI is InChI=1S/C29H44NO7P/c1-7-10-22-18-25(31)27(24-17-21(4)11-12-23(24)20(2)3)26(19-22)36-28(32)29(13-8-9-14-29)37-38(33,34)35-16-15-30(5)6/h17-19,23-24,31H,2,7-16H2,1,3-6H3,(H,33,34)/t23-,24+/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] 1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxycyclopentane-1-carboxylate?
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxycyclopentane-1-carboxylate has a molecular weight of 549.65 g/mol, XLogP of 6.27, 12 rotatable bonds, 2 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] 1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxycyclopentane-1-carboxylate is sourced from PubChem (CID 177092718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).