ethyl (2Z,4S)-3-diethoxyphosphoryl-4-methoxy-7-methyl-6-(oxan-2-yloxymethyl)octa-2,6-dienoate

C22H39O8P — CID 10528033

IUPACethyl (2Z,4S)-3-diethoxyphosphoryl-4-methoxy-7-methyl-6-(oxan-2-yloxymethyl)octa-2,6-dienoate
SMILESCCOC(=O)/C=C(/[C@H](CC(COC1CCCCO1)=C(C)C)OC)P(=O)(OCC)OCC
InChIInChI=1S/C22H39O8P/c1-7-26-21(23)15-20(31(24,29-8-2)30-9-3)19(25-6)14-18(17(4)5)16-28-22-12-10-11-13-27-22/h15,19,22H,7-14,16H2,1-6H3/b20-15-/t19-,22?/m0/s1
InChIKeyXRQQUYSMHDUWAW-WBPHVKNASA-N
MW462.52 g/mol
LogP4.98
Rot. Bonds14

About ethyl (2Z,4S)-3-diethoxyphosphoryl-4-methoxy-7-methyl-6-(oxan-2-yloxymethyl)octa-2,6-dienoate

ethyl (2Z,4S)-3-diethoxyphosphoryl-4-methoxy-7-methyl-6-(oxan-2-yloxymethyl)octa-2,6-dienoate (PubChem CID 10528033) has the molecular formula C22H39O8P and a molecular weight of 462.52 g/mol. Its IUPAC name is ethyl (2Z,4S)-3-diethoxyphosphoryl-4-methoxy-7-methyl-6-(oxan-2-yloxymethyl)octa-2,6-dienoate.

Molecular Properties

Compound Nameethyl (2Z,4S)-3-diethoxyphosphoryl-4-methoxy-7-methyl-6-(oxan-2-yloxymethyl)octa-2,6-dienoate
PubChem CID10528033
Molecular FormulaC22H39O8P
Molecular Weight462.52 g/mol
Exact Mass462.24
IUPAC Nameethyl (2Z,4S)-3-diethoxyphosphoryl-4-methoxy-7-methyl-6-(oxan-2-yloxymethyl)octa-2,6-dienoate
SMILESCCOC(=O)/C=C(/[C@H](CC(COC1CCCCO1)=C(C)C)OC)P(=O)(OCC)OCC
InChIInChI=1S/C22H39O8P/c1-7-26-21(23)15-20(31(24,29-8-2)30-9-3)19(25-6)14-18(17(4)5)16-28-22-12-10-11-13-27-22/h15,19,22H,7-14,16H2,1-6H3/b20-15-/t19-,22?/m0/s1
InChIKeyXRQQUYSMHDUWAW-WBPHVKNASA-N
XLogP4.98
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze ethyl (2Z,4S)-3-diethoxyphosphoryl-4-methoxy-7-methyl-6-(oxan-2-yloxymethyl)octa-2,6-dienoate 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 ethyl (2Z,4S)-3-diethoxyphosphoryl-4-methoxy-7-methyl-6-(oxan-2-yloxymethyl)octa-2,6-dienoate?
The IUPAC name of ethyl (2Z,4S)-3-diethoxyphosphoryl-4-methoxy-7-methyl-6-(oxan-2-yloxymethyl)octa-2,6-dienoate (CID 10528033) is ethyl (2Z,4S)-3-diethoxyphosphoryl-4-methoxy-7-methyl-6-(oxan-2-yloxymethyl)octa-2,6-dienoate.
What is the SMILES notation for ethyl (2Z,4S)-3-diethoxyphosphoryl-4-methoxy-7-methyl-6-(oxan-2-yloxymethyl)octa-2,6-dienoate?
The canonical SMILES for ethyl (2Z,4S)-3-diethoxyphosphoryl-4-methoxy-7-methyl-6-(oxan-2-yloxymethyl)octa-2,6-dienoate is CCOC(=O)/C=C(/[C@H](CC(COC1CCCCO1)=C(C)C)OC)P(=O)(OCC)OCC.
What is the InChIKey of ethyl (2Z,4S)-3-diethoxyphosphoryl-4-methoxy-7-methyl-6-(oxan-2-yloxymethyl)octa-2,6-dienoate?
The InChIKey is XRQQUYSMHDUWAW-WBPHVKNASA-N. The full InChI is InChI=1S/C22H39O8P/c1-7-26-21(23)15-20(31(24,29-8-2)30-9-3)19(25-6)14-18(17(4)5)16-28-22-12-10-11-13-27-22/h15,19,22H,7-14,16H2,1-6H3/b20-15-/t19-,22?/m0/s1.
What are the key properties of ethyl (2Z,4S)-3-diethoxyphosphoryl-4-methoxy-7-methyl-6-(oxan-2-yloxymethyl)octa-2,6-dienoate?
ethyl (2Z,4S)-3-diethoxyphosphoryl-4-methoxy-7-methyl-6-(oxan-2-yloxymethyl)octa-2,6-dienoate has a molecular weight of 462.52 g/mol, XLogP of 4.98, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4S)-3-diethoxyphosphoryl-4-methoxy-7-methyl-6-(oxan-2-yloxymethyl)octa-2,6-dienoate is sourced from PubChem (CID 10528033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).