[(4S,5S,6R,7S)-6-(methoxymethoxy)-5,7-dimethylnon-1-en-4-yl] (E)-3-phenylprop-2-enoate

C22H32O4 — CID 25058601

IUPAC[(4S,5S,6R,7S)-6-(methoxymethoxy)-5,7-dimethylnon-1-en-4-yl] (E)-3-phenylprop-2-enoate
SMILESC=CC[C@H](OC(=O)/C=C/c1ccccc1)[C@H](C)[C@H](OCOC)[C@@H](C)CC
InChIInChI=1S/C22H32O4/c1-6-11-20(18(4)22(17(3)7-2)25-16-24-5)26-21(23)15-14-19-12-9-8-10-13-19/h6,8-10,12-15,17-18,20,22H,1,7,11,16H2,2-5H3/b15-14+/t17-,18-,20-,22+/m0/s1
InChIKeyLWCRVSQTMGHTME-JURWOIACSA-N
MW360.49 g/mol
LogP4.86
Rot. Bonds12

About [(4S,5S,6R,7S)-6-(methoxymethoxy)-5,7-dimethylnon-1-en-4-yl] (E)-3-phenylprop-2-enoate

[(4S,5S,6R,7S)-6-(methoxymethoxy)-5,7-dimethylnon-1-en-4-yl] (E)-3-phenylprop-2-enoate (PubChem CID 25058601) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [(4S,5S,6R,7S)-6-(methoxymethoxy)-5,7-dimethylnon-1-en-4-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(4S,5S,6R,7S)-6-(methoxymethoxy)-5,7-dimethylnon-1-en-4-yl] (E)-3-phenylprop-2-enoate
PubChem CID25058601
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[(4S,5S,6R,7S)-6-(methoxymethoxy)-5,7-dimethylnon-1-en-4-yl] (E)-3-phenylprop-2-enoate
SMILESC=CC[C@H](OC(=O)/C=C/c1ccccc1)[C@H](C)[C@H](OCOC)[C@@H](C)CC
InChIInChI=1S/C22H32O4/c1-6-11-20(18(4)22(17(3)7-2)25-16-24-5)26-21(23)15-14-19-12-9-8-10-13-19/h6,8-10,12-15,17-18,20,22H,1,7,11,16H2,2-5H3/b15-14+/t17-,18-,20-,22+/m0/s1
InChIKeyLWCRVSQTMGHTME-JURWOIACSA-N
XLogP4.86
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(4S,5S,6R,7S)-6-(methoxymethoxy)-5,7-dimethylnon-1-en-4-yl] (E)-3-phenylprop-2-enoate 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 [(4S,5S,6R,7S)-6-(methoxymethoxy)-5,7-dimethylnon-1-en-4-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(4S,5S,6R,7S)-6-(methoxymethoxy)-5,7-dimethylnon-1-en-4-yl] (E)-3-phenylprop-2-enoate (CID 25058601) is [(4S,5S,6R,7S)-6-(methoxymethoxy)-5,7-dimethylnon-1-en-4-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(4S,5S,6R,7S)-6-(methoxymethoxy)-5,7-dimethylnon-1-en-4-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(4S,5S,6R,7S)-6-(methoxymethoxy)-5,7-dimethylnon-1-en-4-yl] (E)-3-phenylprop-2-enoate is C=CC[C@H](OC(=O)/C=C/c1ccccc1)[C@H](C)[C@H](OCOC)[C@@H](C)CC.
What is the InChIKey of [(4S,5S,6R,7S)-6-(methoxymethoxy)-5,7-dimethylnon-1-en-4-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is LWCRVSQTMGHTME-JURWOIACSA-N. The full InChI is InChI=1S/C22H32O4/c1-6-11-20(18(4)22(17(3)7-2)25-16-24-5)26-21(23)15-14-19-12-9-8-10-13-19/h6,8-10,12-15,17-18,20,22H,1,7,11,16H2,2-5H3/b15-14+/t17-,18-,20-,22+/m0/s1.
What are the key properties of [(4S,5S,6R,7S)-6-(methoxymethoxy)-5,7-dimethylnon-1-en-4-yl] (E)-3-phenylprop-2-enoate?
[(4S,5S,6R,7S)-6-(methoxymethoxy)-5,7-dimethylnon-1-en-4-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 360.49 g/mol, XLogP of 4.86, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,6R,7S)-6-(methoxymethoxy)-5,7-dimethylnon-1-en-4-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 25058601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).