[(3R,5S,6R)-3,4,5-tributoxy-6-hydroxyoxan-2-yl]methyl benzoate

C25H40O7 — CID 118120279

IUPAC[(3R,5S,6R)-3,4,5-tributoxy-6-hydroxyoxan-2-yl]methyl benzoate
SMILESCCCCOC1[C@H](OCCCC)C(COC(=O)c2ccccc2)O[C@@H](O)[C@H]1OCCCC
InChIInChI=1S/C25H40O7/c1-4-7-15-28-21-20(18-31-24(26)19-13-11-10-12-14-19)32-25(27)23(30-17-9-6-3)22(21)29-16-8-5-2/h10-14,20-23,25,27H,4-9,15-18H2,1-3H3/t20?,21-,22?,23+,25-/m1/s1
InChIKeyQLIYFXQXTHZKOL-WXSUXYJHSA-N
MW452.59 g/mol
LogP4.12
Rot. Bonds15

About [(3R,5S,6R)-3,4,5-tributoxy-6-hydroxyoxan-2-yl]methyl benzoate

[(3R,5S,6R)-3,4,5-tributoxy-6-hydroxyoxan-2-yl]methyl benzoate (PubChem CID 118120279) has the molecular formula C25H40O7 and a molecular weight of 452.59 g/mol. Its IUPAC name is [(3R,5S,6R)-3,4,5-tributoxy-6-hydroxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(3R,5S,6R)-3,4,5-tributoxy-6-hydroxyoxan-2-yl]methyl benzoate
PubChem CID118120279
Molecular FormulaC25H40O7
Molecular Weight452.59 g/mol
Exact Mass452.28
IUPAC Name[(3R,5S,6R)-3,4,5-tributoxy-6-hydroxyoxan-2-yl]methyl benzoate
SMILESCCCCOC1[C@H](OCCCC)C(COC(=O)c2ccccc2)O[C@@H](O)[C@H]1OCCCC
InChIInChI=1S/C25H40O7/c1-4-7-15-28-21-20(18-31-24(26)19-13-11-10-12-14-19)32-25(27)23(30-17-9-6-3)22(21)29-16-8-5-2/h10-14,20-23,25,27H,4-9,15-18H2,1-3H3/t20?,21-,22?,23+,25-/m1/s1
InChIKeyQLIYFXQXTHZKOL-WXSUXYJHSA-N
XLogP4.12
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,5S,6R)-3,4,5-tributoxy-6-hydroxyoxan-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

[(2R,4S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl] benzoate
CID 162496053
[(6R)-4-benzoyloxy-3,5-dibutoxy-6-methyloxan-2-yl]methyl benzoate
CID 70328530
[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423691
[(2R,3R,4S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 54395944
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423692
[(2R,3R,4S,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 101138475
[(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
[(4R)-4,5-dihydroxy-3-methoxyoxolan-2-yl]methyl benzoate
CID 130233330
[4-benzoyloxy-5-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 171124322
[(2R,3S,4S)-3-benzoyloxy-4,5-dihydroxyoxolan-2-yl]methyl benzoate
CID 11121877
[(1S,2R,4S,5S)-4-octoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
CID 11057178

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,6R)-3,4,5-tributoxy-6-hydroxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(3R,5S,6R)-3,4,5-tributoxy-6-hydroxyoxan-2-yl]methyl benzoate (CID 118120279) is [(3R,5S,6R)-3,4,5-tributoxy-6-hydroxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(3R,5S,6R)-3,4,5-tributoxy-6-hydroxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(3R,5S,6R)-3,4,5-tributoxy-6-hydroxyoxan-2-yl]methyl benzoate is CCCCOC1[C@H](OCCCC)C(COC(=O)c2ccccc2)O[C@@H](O)[C@H]1OCCCC.
What is the InChIKey of [(3R,5S,6R)-3,4,5-tributoxy-6-hydroxyoxan-2-yl]methyl benzoate?
The InChIKey is QLIYFXQXTHZKOL-WXSUXYJHSA-N. The full InChI is InChI=1S/C25H40O7/c1-4-7-15-28-21-20(18-31-24(26)19-13-11-10-12-14-19)32-25(27)23(30-17-9-6-3)22(21)29-16-8-5-2/h10-14,20-23,25,27H,4-9,15-18H2,1-3H3/t20?,21-,22?,23+,25-/m1/s1.
What are the key properties of [(3R,5S,6R)-3,4,5-tributoxy-6-hydroxyoxan-2-yl]methyl benzoate?
[(3R,5S,6R)-3,4,5-tributoxy-6-hydroxyoxan-2-yl]methyl benzoate has a molecular weight of 452.59 g/mol, XLogP of 4.12, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,6R)-3,4,5-tributoxy-6-hydroxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 118120279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).