[(6R)-4-benzoyloxy-3,5-dibutoxy-6-methyloxan-2-yl]methyl benzoate

C29H38O7 — CID 70328530

IUPAC[(6R)-4-benzoyloxy-3,5-dibutoxy-6-methyloxan-2-yl]methyl benzoate
SMILESCCCCOC1C(COC(=O)c2ccccc2)O[C@H](C)C(OCCCC)C1OC(=O)c1ccccc1
InChIInChI=1S/C29H38O7/c1-4-6-18-32-25-21(3)35-24(20-34-28(30)22-14-10-8-11-15-22)26(33-19-7-5-2)27(25)36-29(31)23-16-12-9-13-17-23/h8-17,21,24-27H,4-7,18-20H2,1-3H3/t21-,24?,25?,26?,27?/m1/s1
InChIKeyNKXBRKPLCUQTMH-OHPUSTGISA-N
MW498.62 g/mol
LogP5.23
Rot. Bonds13

About [(6R)-4-benzoyloxy-3,5-dibutoxy-6-methyloxan-2-yl]methyl benzoate

[(6R)-4-benzoyloxy-3,5-dibutoxy-6-methyloxan-2-yl]methyl benzoate (PubChem CID 70328530) has the molecular formula C29H38O7 and a molecular weight of 498.62 g/mol. Its IUPAC name is [(6R)-4-benzoyloxy-3,5-dibutoxy-6-methyloxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(6R)-4-benzoyloxy-3,5-dibutoxy-6-methyloxan-2-yl]methyl benzoate
PubChem CID70328530
Molecular FormulaC29H38O7
Molecular Weight498.62 g/mol
Exact Mass498.26
IUPAC Name[(6R)-4-benzoyloxy-3,5-dibutoxy-6-methyloxan-2-yl]methyl benzoate
SMILESCCCCOC1C(COC(=O)c2ccccc2)O[C@H](C)C(OCCCC)C1OC(=O)c1ccccc1
InChIInChI=1S/C29H38O7/c1-4-6-18-32-25-21(3)35-24(20-34-28(30)22-14-10-8-11-15-22)26(33-19-7-5-2)27(25)36-29(31)23-16-12-9-13-17-23/h8-17,21,24-27H,4-7,18-20H2,1-3H3/t21-,24?,25?,26?,27?/m1/s1
InChIKeyNKXBRKPLCUQTMH-OHPUSTGISA-N
XLogP5.23
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(6R)-4-benzoyloxy-3,5-dibutoxy-6-methyloxan-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

[(3R,5S,6R)-3,4,5-tributoxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 118120279
[(2R,3R,4R,5S,6R)-4,5-dibenzoyloxy-3-fluoro-6-methyloxan-2-yl]methyl benzoate
CID 163770416
[(2R,4S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl] benzoate
CID 162496053
[(3R,4S,6R)-4,5-dibenzoyloxy-6-butoxy-3-[(2S,4S,5S)-3,4-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 89404794
[4,5-dibenzoyloxy-6-(2-butoxyethoxy)-3-methyloxan-2-yl]methyl benzoate
CID 165087566
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-iodooxan-2-yl]methyl benzoate
CID 10818537
(4-acetyloxy-3-methoxy-5-methyloxolan-2-yl)methyl benzoate
CID 167200917
[(2R,3S,4S)-3-benzoyloxy-4,5-dihydroxyoxolan-2-yl]methyl benzoate
CID 11121877
[(2R,3S,4S,5S,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 95198842
[(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 11146396
[(2R,3R,4R,5R)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 163335544
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 124523751

Frequently Asked Questions

What is the IUPAC name of [(6R)-4-benzoyloxy-3,5-dibutoxy-6-methyloxan-2-yl]methyl benzoate?
The IUPAC name of [(6R)-4-benzoyloxy-3,5-dibutoxy-6-methyloxan-2-yl]methyl benzoate (CID 70328530) is [(6R)-4-benzoyloxy-3,5-dibutoxy-6-methyloxan-2-yl]methyl benzoate.
What is the SMILES notation for [(6R)-4-benzoyloxy-3,5-dibutoxy-6-methyloxan-2-yl]methyl benzoate?
The canonical SMILES for [(6R)-4-benzoyloxy-3,5-dibutoxy-6-methyloxan-2-yl]methyl benzoate is CCCCOC1C(COC(=O)c2ccccc2)O[C@H](C)C(OCCCC)C1OC(=O)c1ccccc1.
What is the InChIKey of [(6R)-4-benzoyloxy-3,5-dibutoxy-6-methyloxan-2-yl]methyl benzoate?
The InChIKey is NKXBRKPLCUQTMH-OHPUSTGISA-N. The full InChI is InChI=1S/C29H38O7/c1-4-6-18-32-25-21(3)35-24(20-34-28(30)22-14-10-8-11-15-22)26(33-19-7-5-2)27(25)36-29(31)23-16-12-9-13-17-23/h8-17,21,24-27H,4-7,18-20H2,1-3H3/t21-,24?,25?,26?,27?/m1/s1.
What are the key properties of [(6R)-4-benzoyloxy-3,5-dibutoxy-6-methyloxan-2-yl]methyl benzoate?
[(6R)-4-benzoyloxy-3,5-dibutoxy-6-methyloxan-2-yl]methyl benzoate has a molecular weight of 498.62 g/mol, XLogP of 5.23, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-4-benzoyloxy-3,5-dibutoxy-6-methyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 70328530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).