[(3S,4R,5R)-3,4-dibenzoyloxy-3-ethynyloxathiolan-5-yl]methyl benzoate

C27H20O7S — CID 138485291

IUPAC[(3S,4R,5R)-3,4-dibenzoyloxy-3-ethynyloxathiolan-5-yl]methyl benzoate
SMILESC#C[C@]1(OC(=O)c2ccccc2)SO[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C27H20O7S/c1-2-27(33-26(30)21-16-10-5-11-17-21)23(32-25(29)20-14-8-4-9-15-20)22(34-35-27)18-31-24(28)19-12-6-3-7-13-19/h1,3-17,22-23H,18H2/t22-,23-,27+/m1/s1
InChIKeyFRLPJBIQXNEZTK-NOTUOJBMSA-N
MW488.52 g/mol
LogP4.30
Rot. Bonds7

About [(3S,4R,5R)-3,4-dibenzoyloxy-3-ethynyloxathiolan-5-yl]methyl benzoate

[(3S,4R,5R)-3,4-dibenzoyloxy-3-ethynyloxathiolan-5-yl]methyl benzoate (PubChem CID 138485291) has the molecular formula C27H20O7S and a molecular weight of 488.52 g/mol. Its IUPAC name is [(3S,4R,5R)-3,4-dibenzoyloxy-3-ethynyloxathiolan-5-yl]methyl benzoate.

Molecular Properties

Compound Name[(3S,4R,5R)-3,4-dibenzoyloxy-3-ethynyloxathiolan-5-yl]methyl benzoate
PubChem CID138485291
Molecular FormulaC27H20O7S
Molecular Weight488.52 g/mol
Exact Mass488.09
IUPAC Name[(3S,4R,5R)-3,4-dibenzoyloxy-3-ethynyloxathiolan-5-yl]methyl benzoate
SMILESC#C[C@]1(OC(=O)c2ccccc2)SO[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C27H20O7S/c1-2-27(33-26(30)21-16-10-5-11-17-21)23(32-25(29)20-14-8-4-9-15-20)22(34-35-27)18-31-24(28)19-12-6-3-7-13-19/h1,3-17,22-23H,18H2/t22-,23-,27+/m1/s1
InChIKeyFRLPJBIQXNEZTK-NOTUOJBMSA-N
XLogP4.30
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dibenzoyloxy-4-ethynyl-4-hydroxyoxolan-2-yl)methyl benzoate
CID 123913248
[(2R,3R,4R)-5-acetyloxy-3,4-dibenzoyloxy-3-ethynyloxolan-2-yl]methyl benzoate
CID 18660675
[(2R,3R,4R)-3,4-dibenzoyloxy-4-methyl-5-oxooxolan-2-yl]methyl benzoate
CID 14727490
CID 89096982
CID 89096982
[(3R,5S)-3,4,5-tribenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 91324397
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-bromo-6-cyanooxan-2-yl]methyl benzoate
CID 11399745
[(2R)-3-benzoyloxy-4,4-difluoro-5-oxooxolan-2-yl]methyl benzoate
CID 45038807
[(2R,3R,4R)-3,5-dibenzoyloxy-5-bromo-4-(18F)fluoro-4-hydroxyoxolan-2-yl]methyl benzoate
CID 175732918
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
[(2R,3R,5R)-3-benzoyloxy-4,4-difluoro-5-hydroxyoxolan-2-yl]methyl benzoate
CID 15673520
[(2R,3R,5R)-3,5-dibenzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate
CID 141214431
[(2R,3R,4R,5R)-5-acetyloxy-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 68584454

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-3,4-dibenzoyloxy-3-ethynyloxathiolan-5-yl]methyl benzoate?
The IUPAC name of [(3S,4R,5R)-3,4-dibenzoyloxy-3-ethynyloxathiolan-5-yl]methyl benzoate (CID 138485291) is [(3S,4R,5R)-3,4-dibenzoyloxy-3-ethynyloxathiolan-5-yl]methyl benzoate.
What is the SMILES notation for [(3S,4R,5R)-3,4-dibenzoyloxy-3-ethynyloxathiolan-5-yl]methyl benzoate?
The canonical SMILES for [(3S,4R,5R)-3,4-dibenzoyloxy-3-ethynyloxathiolan-5-yl]methyl benzoate is C#C[C@]1(OC(=O)c2ccccc2)SO[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3S,4R,5R)-3,4-dibenzoyloxy-3-ethynyloxathiolan-5-yl]methyl benzoate?
The InChIKey is FRLPJBIQXNEZTK-NOTUOJBMSA-N. The full InChI is InChI=1S/C27H20O7S/c1-2-27(33-26(30)21-16-10-5-11-17-21)23(32-25(29)20-14-8-4-9-15-20)22(34-35-27)18-31-24(28)19-12-6-3-7-13-19/h1,3-17,22-23H,18H2/t22-,23-,27+/m1/s1.
What are the key properties of [(3S,4R,5R)-3,4-dibenzoyloxy-3-ethynyloxathiolan-5-yl]methyl benzoate?
[(3S,4R,5R)-3,4-dibenzoyloxy-3-ethynyloxathiolan-5-yl]methyl benzoate has a molecular weight of 488.52 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-3,4-dibenzoyloxy-3-ethynyloxathiolan-5-yl]methyl benzoate is sourced from PubChem (CID 138485291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).