[(3S,4S,6R)-5-benzoyloxy-6-(4-methoxy-4-oxobutoxy)-3,4-dimethyloxan-2-yl]methyl benzoate

C27H32O8 — CID 174135255

IUPAC[(3S,4S,6R)-5-benzoyloxy-6-(4-methoxy-4-oxobutoxy)-3,4-dimethyloxan-2-yl]methyl benzoate
SMILESCOC(=O)CCCO[C@@H]1OC(COC(=O)c2ccccc2)[C@@H](C)[C@H](C)C1OC(=O)c1ccccc1
InChIInChI=1S/C27H32O8/c1-18-19(2)24(35-26(30)21-13-8-5-9-14-21)27(32-16-10-15-23(28)31-3)34-22(18)17-33-25(29)20-11-6-4-7-12-20/h4-9,11-14,18-19,22,24,27H,10,15-17H2,1-3H3/t18-,19-,22?,24?,27+/m0/s1
InChIKeyFNPJICGLWJXIDR-AXOOALDISA-N
MW484.55 g/mol
LogP4.04
Rot. Bonds10

About [(3S,4S,6R)-5-benzoyloxy-6-(4-methoxy-4-oxobutoxy)-3,4-dimethyloxan-2-yl]methyl benzoate

[(3S,4S,6R)-5-benzoyloxy-6-(4-methoxy-4-oxobutoxy)-3,4-dimethyloxan-2-yl]methyl benzoate (PubChem CID 174135255) has the molecular formula C27H32O8 and a molecular weight of 484.55 g/mol. Its IUPAC name is [(3S,4S,6R)-5-benzoyloxy-6-(4-methoxy-4-oxobutoxy)-3,4-dimethyloxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(3S,4S,6R)-5-benzoyloxy-6-(4-methoxy-4-oxobutoxy)-3,4-dimethyloxan-2-yl]methyl benzoate
PubChem CID174135255
Molecular FormulaC27H32O8
Molecular Weight484.55 g/mol
Exact Mass484.21
IUPAC Name[(3S,4S,6R)-5-benzoyloxy-6-(4-methoxy-4-oxobutoxy)-3,4-dimethyloxan-2-yl]methyl benzoate
SMILESCOC(=O)CCCO[C@@H]1OC(COC(=O)c2ccccc2)[C@@H](C)[C@H](C)C1OC(=O)c1ccccc1
InChIInChI=1S/C27H32O8/c1-18-19(2)24(35-26(30)21-13-8-5-9-14-21)27(32-16-10-15-23(28)31-3)34-22(18)17-33-25(29)20-11-6-4-7-12-20/h4-9,11-14,18-19,22,24,27H,10,15-17H2,1-3H3/t18-,19-,22?,24?,27+/m0/s1
InChIKeyFNPJICGLWJXIDR-AXOOALDISA-N
XLogP4.04
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(3S,4S,6R)-5-benzoyloxy-6-(4-methoxy-4-oxobutoxy)-3,4-dimethyloxan-2-yl]methyl 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

[(2S,4S,5S)-6-ethyl-2-[[(3S,4S,6R)-6-(4-methoxy-4-oxobutoxy)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyloxan-3-yl] benzoate
CID 90429066
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(4-methoxy-4-oxobutoxy)oxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate
CID 101372159
[5-acetamido-3,4-dibenzoyloxy-6-(5-methoxy-5-oxopentoxy)oxan-2-yl]methyl benzoate
CID 90058917
[4,5-dibenzoyloxy-6-(2-butoxyethoxy)-3-methyloxan-2-yl]methyl benzoate
CID 165087566
[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(5-oxo-5-phenylmethoxypentoxy)oxan-3-yl] benzoate
CID 160919622
[(2R,3R,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(9-methoxy-9-oxononoxy)oxan-3-yl]oxy-4-hydroxyoxan-2-yl]methyl benzoate
CID 11286214
(3,6-dibenzoyloxy-4,5-dimethyloxan-2-yl)methyl benzoate
CID 160727114
[(3S,4S,6S)-3,5-dibenzoyloxy-4-methyl-6-(6,6,7-trimethyl-5-oxooctoxy)oxan-2-yl]methyl benzoate
CID 162216647
(6-benzoyloxy-3,4,5-trimethyloxan-2-yl)methyl benzoate
CID 158352578
(5-benzoyloxy-6-ethanimidoyloxy-3,4-dimethyloxan-2-yl)methyl benzoate
CID 157314005
[4,5-dibenzoyloxy-3-methyl-6-[4,5,6-tribenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 118963626
[6-[(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxymethyl]-2,4,5-trimethyloxan-3-yl] benzoate
CID 67949169

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6R)-5-benzoyloxy-6-(4-methoxy-4-oxobutoxy)-3,4-dimethyloxan-2-yl]methyl benzoate?
The IUPAC name of [(3S,4S,6R)-5-benzoyloxy-6-(4-methoxy-4-oxobutoxy)-3,4-dimethyloxan-2-yl]methyl benzoate (CID 174135255) is [(3S,4S,6R)-5-benzoyloxy-6-(4-methoxy-4-oxobutoxy)-3,4-dimethyloxan-2-yl]methyl benzoate.
What is the SMILES notation for [(3S,4S,6R)-5-benzoyloxy-6-(4-methoxy-4-oxobutoxy)-3,4-dimethyloxan-2-yl]methyl benzoate?
The canonical SMILES for [(3S,4S,6R)-5-benzoyloxy-6-(4-methoxy-4-oxobutoxy)-3,4-dimethyloxan-2-yl]methyl benzoate is COC(=O)CCCO[C@@H]1OC(COC(=O)c2ccccc2)[C@@H](C)[C@H](C)C1OC(=O)c1ccccc1.
What is the InChIKey of [(3S,4S,6R)-5-benzoyloxy-6-(4-methoxy-4-oxobutoxy)-3,4-dimethyloxan-2-yl]methyl benzoate?
The InChIKey is FNPJICGLWJXIDR-AXOOALDISA-N. The full InChI is InChI=1S/C27H32O8/c1-18-19(2)24(35-26(30)21-13-8-5-9-14-21)27(32-16-10-15-23(28)31-3)34-22(18)17-33-25(29)20-11-6-4-7-12-20/h4-9,11-14,18-19,22,24,27H,10,15-17H2,1-3H3/t18-,19-,22?,24?,27+/m0/s1.
What are the key properties of [(3S,4S,6R)-5-benzoyloxy-6-(4-methoxy-4-oxobutoxy)-3,4-dimethyloxan-2-yl]methyl benzoate?
[(3S,4S,6R)-5-benzoyloxy-6-(4-methoxy-4-oxobutoxy)-3,4-dimethyloxan-2-yl]methyl benzoate has a molecular weight of 484.55 g/mol, XLogP of 4.04, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6R)-5-benzoyloxy-6-(4-methoxy-4-oxobutoxy)-3,4-dimethyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 174135255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).