[(2R,3S,4R)-3,4-dibenzoyloxy-6-chlorooxan-2-yl]methyl benzoate

C27H23ClO7 — CID 102523716

IUPAC[(2R,3S,4R)-3,4-dibenzoyloxy-6-chlorooxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1OC(Cl)C[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H23ClO7/c28-23-16-21(34-26(30)19-12-6-2-7-13-19)24(35-27(31)20-14-8-3-9-15-20)22(33-23)17-32-25(29)18-10-4-1-5-11-18/h1-15,21-24H,16-17H2/t21-,22-,23?,24+/m1/s1
InChIKeyNVWFJTBXIGPVHL-LBJGMLRWSA-N
MW494.93 g/mol
LogP4.65
Rot. Bonds7

About [(2R,3S,4R)-3,4-dibenzoyloxy-6-chlorooxan-2-yl]methyl benzoate

[(2R,3S,4R)-3,4-dibenzoyloxy-6-chlorooxan-2-yl]methyl benzoate (PubChem CID 102523716) has the molecular formula C27H23ClO7 and a molecular weight of 494.93 g/mol. Its IUPAC name is [(2R,3S,4R)-3,4-dibenzoyloxy-6-chlorooxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4R)-3,4-dibenzoyloxy-6-chlorooxan-2-yl]methyl benzoate
PubChem CID102523716
Molecular FormulaC27H23ClO7
Molecular Weight494.93 g/mol
Exact Mass494.11
IUPAC Name[(2R,3S,4R)-3,4-dibenzoyloxy-6-chlorooxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1OC(Cl)C[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H23ClO7/c28-23-16-21(34-26(30)19-12-6-2-7-13-19)24(35-27(31)20-14-8-3-9-15-20)22(33-23)17-32-25(29)18-10-4-1-5-11-18/h1-15,21-24H,16-17H2/t21-,22-,23?,24+/m1/s1
InChIKeyNVWFJTBXIGPVHL-LBJGMLRWSA-N
XLogP4.65
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.93
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,6R)-3,4-dibenzoyloxy-6-bromooxan-2-yl]methyl benzoate
CID 70579927
[(2R,3R,4R,6R)-3,4-dibenzoyloxy-6-hydroperoxyoxan-2-yl]methyl benzoate
CID 134928682
[(2S,3R,5S)-5-chloro-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 11407758
[(2R,3R,4S,5R)-3,5-dibenzoyloxy-4-chlorooxolan-2-yl]methyl benzoate
CID 69166995
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-chlorooxolan-2-yl]methyl benzoate
CID 12806351
[(2S,3S,4S,5S)-3,5-dibenzoyloxy-4-chlorooxolan-2-yl]methyl benzoate
CID 69166994
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-chlorooxolan-2-yl]methyl benzoate
CID 12806353
[(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-5-deuterio-6-hydroxyoxan-2-yl]methyl benzoate
CID 136768618
[(2R,3S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 12907234
[(3R,5S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 142409120
[(2R,3S,4R)-3,4-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate
CID 167273482
[(2R,5R)-5-amino-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 135073207

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-3,4-dibenzoyloxy-6-chlorooxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4R)-3,4-dibenzoyloxy-6-chlorooxan-2-yl]methyl benzoate (CID 102523716) is [(2R,3S,4R)-3,4-dibenzoyloxy-6-chlorooxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4R)-3,4-dibenzoyloxy-6-chlorooxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4R)-3,4-dibenzoyloxy-6-chlorooxan-2-yl]methyl benzoate is O=C(OC[C@H]1OC(Cl)C[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3S,4R)-3,4-dibenzoyloxy-6-chlorooxan-2-yl]methyl benzoate?
The InChIKey is NVWFJTBXIGPVHL-LBJGMLRWSA-N. The full InChI is InChI=1S/C27H23ClO7/c28-23-16-21(34-26(30)19-12-6-2-7-13-19)24(35-27(31)20-14-8-3-9-15-20)22(33-23)17-32-25(29)18-10-4-1-5-11-18/h1-15,21-24H,16-17H2/t21-,22-,23?,24+/m1/s1.
What are the key properties of [(2R,3S,4R)-3,4-dibenzoyloxy-6-chlorooxan-2-yl]methyl benzoate?
[(2R,3S,4R)-3,4-dibenzoyloxy-6-chlorooxan-2-yl]methyl benzoate has a molecular weight of 494.93 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-3,4-dibenzoyloxy-6-chlorooxan-2-yl]methyl benzoate is sourced from PubChem (CID 102523716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).