[(1R,4S)-1,4,5-tribenzoyloxy-7-hydroxy-3-oxabicyclo[4.1.0]heptan-2-yl]methyl benzoate

C35H28O10 — CID 163600716

IUPAC[(1R,4S)-1,4,5-tribenzoyloxy-7-hydroxy-3-oxabicyclo[4.1.0]heptan-2-yl]methyl benzoate
SMILESO=C(OCC1O[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(O)[C@@]12OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C35H28O10/c36-29-27-28(43-31(38)23-15-7-2-8-16-23)34(44-32(39)24-17-9-3-10-18-24)42-26(21-41-30(37)22-13-5-1-6-14-22)35(27,29)45-33(40)25-19-11-4-12-20-25/h1-20,26-29,34,36H,21H2/t26?,27?,28?,29?,34-,35+/m0/s1
InChIKeyGXJRMGHNNGQEKX-SYTXRNMSSA-N
MW608.60 g/mol
LogP4.24
Rot. Bonds9

About [(1R,4S)-1,4,5-tribenzoyloxy-7-hydroxy-3-oxabicyclo[4.1.0]heptan-2-yl]methyl benzoate

[(1R,4S)-1,4,5-tribenzoyloxy-7-hydroxy-3-oxabicyclo[4.1.0]heptan-2-yl]methyl benzoate (PubChem CID 163600716) has the molecular formula C35H28O10 and a molecular weight of 608.60 g/mol. Its IUPAC name is [(1R,4S)-1,4,5-tribenzoyloxy-7-hydroxy-3-oxabicyclo[4.1.0]heptan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(1R,4S)-1,4,5-tribenzoyloxy-7-hydroxy-3-oxabicyclo[4.1.0]heptan-2-yl]methyl benzoate
PubChem CID163600716
Molecular FormulaC35H28O10
Molecular Weight608.60 g/mol
Exact Mass608.17
IUPAC Name[(1R,4S)-1,4,5-tribenzoyloxy-7-hydroxy-3-oxabicyclo[4.1.0]heptan-2-yl]methyl benzoate
SMILESO=C(OCC1O[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(O)[C@@]12OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C35H28O10/c36-29-27-28(43-31(38)23-15-7-2-8-16-23)34(44-32(39)24-17-9-3-10-18-24)42-26(21-41-30(37)22-13-5-1-6-14-22)35(27,29)45-33(40)25-19-11-4-12-20-25/h1-20,26-29,34,36H,21H2/t26?,27?,28?,29?,34-,35+/m0/s1
InChIKeyGXJRMGHNNGQEKX-SYTXRNMSSA-N
XLogP4.24
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.60
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate
CID 141003248
[(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
[(4S)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 59915156
[(2R,3R,4S,5R)-3,5-dibenzoyloxy-4-chlorooxolan-2-yl]methyl benzoate
CID 69166995
[(2S,3S,4S,5S)-3,5-dibenzoyloxy-4-chlorooxolan-2-yl]methyl benzoate
CID 69166994
[(2R,3R,4S,5R,6S)-4,5,6-tribenzoyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 87439957
[(2R,3R,4R,5R,6S)-3-acetyloxy-4,5-dibenzoyloxy-6-methoxy-3-methyloxan-2-yl]methyl benzoate
CID 68986429
[(2R,3S,4R,5R)-2,5-dibenzoyloxy-4-hydroxyoxolan-3-yl] benzoate
CID 102284736
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423692

Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-1,4,5-tribenzoyloxy-7-hydroxy-3-oxabicyclo[4.1.0]heptan-2-yl]methyl benzoate?
The IUPAC name of [(1R,4S)-1,4,5-tribenzoyloxy-7-hydroxy-3-oxabicyclo[4.1.0]heptan-2-yl]methyl benzoate (CID 163600716) is [(1R,4S)-1,4,5-tribenzoyloxy-7-hydroxy-3-oxabicyclo[4.1.0]heptan-2-yl]methyl benzoate.
What is the SMILES notation for [(1R,4S)-1,4,5-tribenzoyloxy-7-hydroxy-3-oxabicyclo[4.1.0]heptan-2-yl]methyl benzoate?
The canonical SMILES for [(1R,4S)-1,4,5-tribenzoyloxy-7-hydroxy-3-oxabicyclo[4.1.0]heptan-2-yl]methyl benzoate is O=C(OCC1O[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(O)[C@@]12OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(1R,4S)-1,4,5-tribenzoyloxy-7-hydroxy-3-oxabicyclo[4.1.0]heptan-2-yl]methyl benzoate?
The InChIKey is GXJRMGHNNGQEKX-SYTXRNMSSA-N. The full InChI is InChI=1S/C35H28O10/c36-29-27-28(43-31(38)23-15-7-2-8-16-23)34(44-32(39)24-17-9-3-10-18-24)42-26(21-41-30(37)22-13-5-1-6-14-22)35(27,29)45-33(40)25-19-11-4-12-20-25/h1-20,26-29,34,36H,21H2/t26?,27?,28?,29?,34-,35+/m0/s1.
What are the key properties of [(1R,4S)-1,4,5-tribenzoyloxy-7-hydroxy-3-oxabicyclo[4.1.0]heptan-2-yl]methyl benzoate?
[(1R,4S)-1,4,5-tribenzoyloxy-7-hydroxy-3-oxabicyclo[4.1.0]heptan-2-yl]methyl benzoate has a molecular weight of 608.60 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-1,4,5-tribenzoyloxy-7-hydroxy-3-oxabicyclo[4.1.0]heptan-2-yl]methyl benzoate is sourced from PubChem (CID 163600716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).