[(2S,3R,5R,6R)-5-benzoyloxy-2-methyl-6-pent-4-enoxyoxan-3-yl] benzoate

C25H28O6 — CID 164829804

IUPAC[(2S,3R,5R,6R)-5-benzoyloxy-2-methyl-6-pent-4-enoxyoxan-3-yl] benzoate
SMILESC=CCCCO[C@@H]1O[C@@H](C)[C@H](OC(=O)c2ccccc2)C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C25H28O6/c1-3-4-11-16-28-25-22(31-24(27)20-14-9-6-10-15-20)17-21(18(2)29-25)30-23(26)19-12-7-5-8-13-19/h3,5-10,12-15,18,21-22,25H,1,4,11,16-17H2,2H3/t18-,21+,22+,25+/m0/s1
InChIKeySIBIZETYKSCQRU-CRJVXGLXSA-N
MW424.49 g/mol
LogP4.56
Rot. Bonds9

About [(2S,3R,5R,6R)-5-benzoyloxy-2-methyl-6-pent-4-enoxyoxan-3-yl] benzoate

[(2S,3R,5R,6R)-5-benzoyloxy-2-methyl-6-pent-4-enoxyoxan-3-yl] benzoate (PubChem CID 164829804) has the molecular formula C25H28O6 and a molecular weight of 424.49 g/mol. Its IUPAC name is [(2S,3R,5R,6R)-5-benzoyloxy-2-methyl-6-pent-4-enoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,5R,6R)-5-benzoyloxy-2-methyl-6-pent-4-enoxyoxan-3-yl] benzoate
PubChem CID164829804
Molecular FormulaC25H28O6
Molecular Weight424.49 g/mol
Exact Mass424.19
IUPAC Name[(2S,3R,5R,6R)-5-benzoyloxy-2-methyl-6-pent-4-enoxyoxan-3-yl] benzoate
SMILESC=CCCCO[C@@H]1O[C@@H](C)[C@H](OC(=O)c2ccccc2)C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C25H28O6/c1-3-4-11-16-28-25-22(31-24(27)20-14-9-6-10-15-20)17-21(18(2)29-25)30-23(26)19-12-7-5-8-13-19/h3,5-10,12-15,18,21-22,25H,1,4,11,16-17H2,2H3/t18-,21+,22+,25+/m0/s1
InChIKeySIBIZETYKSCQRU-CRJVXGLXSA-N
XLogP4.56
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,3R,5R,6R)-5-benzoyloxy-2-methyl-6-pent-4-enoxyoxan-3-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

Related Compounds

[(3R,6R)-5-benzoyloxy-6-ethoxy-2-methyloxan-3-yl] benzoate
CID 144528494
(E)-8-[(3S,5R)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxyoct-2-enoic acid
CID 144528432
[2-[[4-benzoyloxy-5-[(4-benzoyloxy-3-butoxy-5-pent-4-enoxyoxolan-2-yl)methoxy]-3-butoxyoxolan-2-yl]methoxy]-4-butoxy-5-(hydroxymethyl)oxolan-3-yl] benzoate
CID 89059364
[(2S,3S,5R)-6-hydroxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 57333728
[2-[(4-benzoyloxy-5-pent-4-enoxy-3-phenylmethoxyoxolan-2-yl)methoxy]-5-ethyl-4-phenylmethoxyoxolan-3-yl] benzoate
CID 59345765
[(2R,3S,5S)-5-(bromomethyl)-2-methyloxolan-3-yl] benzoate
CID 10614063
[(2R,3S,5R)-5-(bromomethyl)-2-methyloxolan-3-yl] benzoate
CID 10756540
[(2S,3S,5S)-6-fluoro-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 10315460
[(3R,5S)-5-benzoyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 134834310
[(2R,3R,4S,5R,6R)-6-pent-4-enoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 101205999
[(2R,4R,5S)-4-benzoyloxy-5-methyloxolan-2-yl]methyl-trimethylazanium iodide
CID 10668987
[(2R,3S,4R,5R,6R)-5-azido-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-pent-4-enoxyoxan-3-yl] benzoate
CID 10698748

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5R,6R)-5-benzoyloxy-2-methyl-6-pent-4-enoxyoxan-3-yl] benzoate?
The IUPAC name of [(2S,3R,5R,6R)-5-benzoyloxy-2-methyl-6-pent-4-enoxyoxan-3-yl] benzoate (CID 164829804) is [(2S,3R,5R,6R)-5-benzoyloxy-2-methyl-6-pent-4-enoxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,5R,6R)-5-benzoyloxy-2-methyl-6-pent-4-enoxyoxan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,5R,6R)-5-benzoyloxy-2-methyl-6-pent-4-enoxyoxan-3-yl] benzoate is C=CCCCO[C@@H]1O[C@@H](C)[C@H](OC(=O)c2ccccc2)C[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3R,5R,6R)-5-benzoyloxy-2-methyl-6-pent-4-enoxyoxan-3-yl] benzoate?
The InChIKey is SIBIZETYKSCQRU-CRJVXGLXSA-N. The full InChI is InChI=1S/C25H28O6/c1-3-4-11-16-28-25-22(31-24(27)20-14-9-6-10-15-20)17-21(18(2)29-25)30-23(26)19-12-7-5-8-13-19/h3,5-10,12-15,18,21-22,25H,1,4,11,16-17H2,2H3/t18-,21+,22+,25+/m0/s1.
What are the key properties of [(2S,3R,5R,6R)-5-benzoyloxy-2-methyl-6-pent-4-enoxyoxan-3-yl] benzoate?
[(2S,3R,5R,6R)-5-benzoyloxy-2-methyl-6-pent-4-enoxyoxan-3-yl] benzoate has a molecular weight of 424.49 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5R,6R)-5-benzoyloxy-2-methyl-6-pent-4-enoxyoxan-3-yl] benzoate is sourced from PubChem (CID 164829804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).