[(E,2S)-7-[(2R,5S,6S)-5-(methoxymethoxy)-6-(2-methoxy-2-oxoethyl)oxan-2-yl]hept-6-en-2-yl] benzoate

C24H34O7 — CID 102043810

IUPAC[(E,2S)-7-[(2R,5S,6S)-5-(methoxymethoxy)-6-(2-methoxy-2-oxoethyl)oxan-2-yl]hept-6-en-2-yl] benzoate
SMILESCOCO[C@H]1CC[C@H](/C=C/CCC[C@H](C)OC(=O)c2ccccc2)O[C@H]1CC(=O)OC
InChIInChI=1S/C24H34O7/c1-18(30-24(26)19-11-7-5-8-12-19)10-6-4-9-13-20-14-15-21(29-17-27-2)22(31-20)16-23(25)28-3/h5,7-9,11-13,18,20-22H,4,6,10,14-17H2,1-3H3/b13-9+/t18-,20-,21-,22-/m0/s1
InChIKeyRPOIPKOORYCPSA-NTIOWWDKSA-N
MW434.53 g/mol
LogP4.06
Rot. Bonds12

About [(E,2S)-7-[(2R,5S,6S)-5-(methoxymethoxy)-6-(2-methoxy-2-oxoethyl)oxan-2-yl]hept-6-en-2-yl] benzoate

[(E,2S)-7-[(2R,5S,6S)-5-(methoxymethoxy)-6-(2-methoxy-2-oxoethyl)oxan-2-yl]hept-6-en-2-yl] benzoate (PubChem CID 102043810) has the molecular formula C24H34O7 and a molecular weight of 434.53 g/mol. Its IUPAC name is [(E,2S)-7-[(2R,5S,6S)-5-(methoxymethoxy)-6-(2-methoxy-2-oxoethyl)oxan-2-yl]hept-6-en-2-yl] benzoate.

Molecular Properties

Compound Name[(E,2S)-7-[(2R,5S,6S)-5-(methoxymethoxy)-6-(2-methoxy-2-oxoethyl)oxan-2-yl]hept-6-en-2-yl] benzoate
PubChem CID102043810
Molecular FormulaC24H34O7
Molecular Weight434.53 g/mol
Exact Mass434.23
IUPAC Name[(E,2S)-7-[(2R,5S,6S)-5-(methoxymethoxy)-6-(2-methoxy-2-oxoethyl)oxan-2-yl]hept-6-en-2-yl] benzoate
SMILESCOCO[C@H]1CC[C@H](/C=C/CCC[C@H](C)OC(=O)c2ccccc2)O[C@H]1CC(=O)OC
InChIInChI=1S/C24H34O7/c1-18(30-24(26)19-11-7-5-8-12-19)10-6-4-9-13-20-14-15-21(29-17-27-2)22(31-20)16-23(25)28-3/h5,7-9,11-13,18,20-22H,4,6,10,14-17H2,1-3H3/b13-9+/t18-,20-,21-,22-/m0/s1
InChIKeyRPOIPKOORYCPSA-NTIOWWDKSA-N
XLogP4.06
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze [(E,2S)-7-[(2R,5S,6S)-5-(methoxymethoxy)-6-(2-methoxy-2-oxoethyl)oxan-2-yl]hept-6-en-2-yl] benzoate 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 [(E,2S)-7-[(2R,5S,6S)-5-(methoxymethoxy)-6-(2-methoxy-2-oxoethyl)oxan-2-yl]hept-6-en-2-yl] benzoate?
The IUPAC name of [(E,2S)-7-[(2R,5S,6S)-5-(methoxymethoxy)-6-(2-methoxy-2-oxoethyl)oxan-2-yl]hept-6-en-2-yl] benzoate (CID 102043810) is [(E,2S)-7-[(2R,5S,6S)-5-(methoxymethoxy)-6-(2-methoxy-2-oxoethyl)oxan-2-yl]hept-6-en-2-yl] benzoate.
What is the SMILES notation for [(E,2S)-7-[(2R,5S,6S)-5-(methoxymethoxy)-6-(2-methoxy-2-oxoethyl)oxan-2-yl]hept-6-en-2-yl] benzoate?
The canonical SMILES for [(E,2S)-7-[(2R,5S,6S)-5-(methoxymethoxy)-6-(2-methoxy-2-oxoethyl)oxan-2-yl]hept-6-en-2-yl] benzoate is COCO[C@H]1CC[C@H](/C=C/CCC[C@H](C)OC(=O)c2ccccc2)O[C@H]1CC(=O)OC.
What is the InChIKey of [(E,2S)-7-[(2R,5S,6S)-5-(methoxymethoxy)-6-(2-methoxy-2-oxoethyl)oxan-2-yl]hept-6-en-2-yl] benzoate?
The InChIKey is RPOIPKOORYCPSA-NTIOWWDKSA-N. The full InChI is InChI=1S/C24H34O7/c1-18(30-24(26)19-11-7-5-8-12-19)10-6-4-9-13-20-14-15-21(29-17-27-2)22(31-20)16-23(25)28-3/h5,7-9,11-13,18,20-22H,4,6,10,14-17H2,1-3H3/b13-9+/t18-,20-,21-,22-/m0/s1.
What are the key properties of [(E,2S)-7-[(2R,5S,6S)-5-(methoxymethoxy)-6-(2-methoxy-2-oxoethyl)oxan-2-yl]hept-6-en-2-yl] benzoate?
[(E,2S)-7-[(2R,5S,6S)-5-(methoxymethoxy)-6-(2-methoxy-2-oxoethyl)oxan-2-yl]hept-6-en-2-yl] benzoate has a molecular weight of 434.53 g/mol, XLogP of 4.06, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-7-[(2R,5S,6S)-5-(methoxymethoxy)-6-(2-methoxy-2-oxoethyl)oxan-2-yl]hept-6-en-2-yl] benzoate is sourced from PubChem (CID 102043810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).