[(E,2Z)-2-(1-chloroethylidene)-4-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pent-3-enyl] benzoate

C36H57ClO7 — CID 88570343

IUPAC[(E,2Z)-2-(1-chloroethylidene)-4-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pent-3-enyl] benzoate
SMILESCCCCOC[C@H]1O[C@@H](/C(C)=C/C(COC(=O)c2ccccc2)=C(\C)Cl)C(OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C36H57ClO7/c1-7-11-20-39-26-31-33(40-21-12-8-2)35(42-23-14-10-4)34(41-22-13-9-3)32(44-31)27(5)24-30(28(6)37)25-43-36(38)29-18-16-15-17-19-29/h15-19,24,31-35H,7-14,20-23,25-26H2,1-6H3/b27-24+,30-28-/t31-,32+,33-,34?,35+/m1/s1
InChIKeyIUSVASNSUHEVIB-VQUOZOLMSA-N
MW637.30 g/mol
LogP8.44
Rot. Bonds22

About [(E,2Z)-2-(1-chloroethylidene)-4-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pent-3-enyl] benzoate

[(E,2Z)-2-(1-chloroethylidene)-4-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pent-3-enyl] benzoate (PubChem CID 88570343) has the molecular formula C36H57ClO7 and a molecular weight of 637.30 g/mol. Its IUPAC name is [(E,2Z)-2-(1-chloroethylidene)-4-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pent-3-enyl] benzoate.

Molecular Properties

Compound Name[(E,2Z)-2-(1-chloroethylidene)-4-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pent-3-enyl] benzoate
PubChem CID88570343
Molecular FormulaC36H57ClO7
Molecular Weight637.30 g/mol
Exact Mass636.38
IUPAC Name[(E,2Z)-2-(1-chloroethylidene)-4-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pent-3-enyl] benzoate
SMILESCCCCOC[C@H]1O[C@@H](/C(C)=C/C(COC(=O)c2ccccc2)=C(\C)Cl)C(OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C36H57ClO7/c1-7-11-20-39-26-31-33(40-21-12-8-2)35(42-23-14-10-4)34(41-22-13-9-3)32(44-31)27(5)24-30(28(6)37)25-43-36(38)29-18-16-15-17-19-29/h15-19,24,31-35H,7-14,20-23,25-26H2,1-6H3/b27-24+,30-28-/t31-,32+,33-,34?,35+/m1/s1
InChIKeyIUSVASNSUHEVIB-VQUOZOLMSA-N
XLogP8.44
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.30
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(E,2Z)-2-(1-chloroethylidene)-4-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pent-3-enyl] benzoate with MolForge

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

Launch Full Analysis

Related Compounds

[(2R,4S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl] benzoate
CID 162496053
[(3R,5S,6R)-3,4,5-tributoxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 118120279
[(2S,3R)-2-(butoxymethyl)-5-methoxyoxolan-3-yl]methyl benzoate
CID 71020807
[(2R,3S)-2-(butoxymethyl)-5-hydroxyoxolan-3-yl]methyl benzoate
CID 171770465
[(6R)-4-benzoyloxy-3,5-dibutoxy-6-methyloxan-2-yl]methyl benzoate
CID 70328530
[2-[5-acetamido-4,6-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] benzoate
CID 71159459
(2R,3S,4S,5R,6Z)-3,4,5-tributoxy-2-(butoxymethyl)-6-(1-phenylethylidene)oxane
CID 88974703
(2R,3R,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-[fluoro(phenyl)methylidene]oxane
CID 173475707
[(2R,3R,4R,5S,6R,7R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5,6-tributoxy-7-(butoxymethyl)oxepan-3-yl] benzoate
CID 71171726
(2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[(Z)-1-phenylprop-1-enyl]oxan-2-ol
CID 89431381
(2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-(1-phenylethenyl)oxan-2-ol
CID 89431555
[(2R,3R,4S,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 101138475

Frequently Asked Questions

What is the IUPAC name of [(E,2Z)-2-(1-chloroethylidene)-4-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pent-3-enyl] benzoate?
The IUPAC name of [(E,2Z)-2-(1-chloroethylidene)-4-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pent-3-enyl] benzoate (CID 88570343) is [(E,2Z)-2-(1-chloroethylidene)-4-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pent-3-enyl] benzoate.
What is the SMILES notation for [(E,2Z)-2-(1-chloroethylidene)-4-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pent-3-enyl] benzoate?
The canonical SMILES for [(E,2Z)-2-(1-chloroethylidene)-4-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pent-3-enyl] benzoate is CCCCOC[C@H]1O[C@@H](/C(C)=C/C(COC(=O)c2ccccc2)=C(\C)Cl)C(OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of [(E,2Z)-2-(1-chloroethylidene)-4-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pent-3-enyl] benzoate?
The InChIKey is IUSVASNSUHEVIB-VQUOZOLMSA-N. The full InChI is InChI=1S/C36H57ClO7/c1-7-11-20-39-26-31-33(40-21-12-8-2)35(42-23-14-10-4)34(41-22-13-9-3)32(44-31)27(5)24-30(28(6)37)25-43-36(38)29-18-16-15-17-19-29/h15-19,24,31-35H,7-14,20-23,25-26H2,1-6H3/b27-24+,30-28-/t31-,32+,33-,34?,35+/m1/s1.
What are the key properties of [(E,2Z)-2-(1-chloroethylidene)-4-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pent-3-enyl] benzoate?
[(E,2Z)-2-(1-chloroethylidene)-4-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pent-3-enyl] benzoate has a molecular weight of 637.30 g/mol, XLogP of 8.44, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2Z)-2-(1-chloroethylidene)-4-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pent-3-enyl] benzoate is sourced from PubChem (CID 88570343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).