[(1S,2S,3S,4R,5S,7R)-7-acetyloxy-3,4-dibenzoyloxy-8-oxa-6-thiabicyclo[3.2.1]octan-2-yl] benzoate

C29H24O9S — CID 101063861

IUPAC[(1S,2S,3S,4R,5S,7R)-7-acetyloxy-3,4-dibenzoyloxy-8-oxa-6-thiabicyclo[3.2.1]octan-2-yl] benzoate
SMILESCC(=O)O[C@@H]1S[C@@H]2O[C@H]1[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@H]2OC(=O)c1ccccc1
InChIInChI=1S/C29H24O9S/c1-17(30)34-28-24-22(36-26(32)19-13-7-3-8-14-19)21(35-25(31)18-11-5-2-6-12-18)23(29(38-24)39-28)37-27(33)20-15-9-4-10-16-20/h2-16,21-24,28-29H,1H3/t21-,22-,23+,24-,28+,29-/m0/s1
InChIKeyIGFFVHREDNZTOZ-AYPTXYQFSA-N
MW548.57 g/mol
LogP4.02
Rot. Bonds7

About [(1S,2S,3S,4R,5S,7R)-7-acetyloxy-3,4-dibenzoyloxy-8-oxa-6-thiabicyclo[3.2.1]octan-2-yl] benzoate

[(1S,2S,3S,4R,5S,7R)-7-acetyloxy-3,4-dibenzoyloxy-8-oxa-6-thiabicyclo[3.2.1]octan-2-yl] benzoate (PubChem CID 101063861) has the molecular formula C29H24O9S and a molecular weight of 548.57 g/mol. Its IUPAC name is [(1S,2S,3S,4R,5S,7R)-7-acetyloxy-3,4-dibenzoyloxy-8-oxa-6-thiabicyclo[3.2.1]octan-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3S,4R,5S,7R)-7-acetyloxy-3,4-dibenzoyloxy-8-oxa-6-thiabicyclo[3.2.1]octan-2-yl] benzoate
PubChem CID101063861
Molecular FormulaC29H24O9S
Molecular Weight548.57 g/mol
Exact Mass548.11
IUPAC Name[(1S,2S,3S,4R,5S,7R)-7-acetyloxy-3,4-dibenzoyloxy-8-oxa-6-thiabicyclo[3.2.1]octan-2-yl] benzoate
SMILESCC(=O)O[C@@H]1S[C@@H]2O[C@H]1[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@H]2OC(=O)c1ccccc1
InChIInChI=1S/C29H24O9S/c1-17(30)34-28-24-22(36-26(32)19-13-7-3-8-14-19)21(35-25(31)18-11-5-2-6-12-18)23(29(38-24)39-28)37-27(33)20-15-9-4-10-16-20/h2-16,21-24,28-29H,1H3/t21-,22-,23+,24-,28+,29-/m0/s1
InChIKeyIGFFVHREDNZTOZ-AYPTXYQFSA-N
XLogP4.02
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.57
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S,2S,3S,4R,5S,7R)-7-acetyloxy-3,4-dibenzoyloxy-8-oxa-6-thiabicyclo[3.2.1]octan-2-yl] benzoate with MolForge

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Related Compounds

[(2S,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(2S,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173471
[(2R,3R,4S,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173450
[(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate
CID 58625785
[(1R,2R,3S,4R,5R)-2-acetyloxy-4-benzoyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
CID 101241843
[(2R,3R,4R)-5-acetyloxy-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate
CID 14679158
[(1S,3S,7R,9R)-8-acetyloxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184888
[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582
[(2S,3R,4R,5S)-4,5-dibenzoyloxy-6-hydroxy-2-methyloxan-3-yl] benzoate
CID 51066637
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-hydroxy-2-methyloxan-3-yl] benzoate
CID 23241913
[(2S,3R,4S,5R,6S)-6-acetyloxy-2-(acetyloxymethyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 167099181
[(1S,5R,6R,7S,8R,9S)-8-acetyloxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 100926196
[(2R,3R,4R)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 170041809

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4R,5S,7R)-7-acetyloxy-3,4-dibenzoyloxy-8-oxa-6-thiabicyclo[3.2.1]octan-2-yl] benzoate?
The IUPAC name of [(1S,2S,3S,4R,5S,7R)-7-acetyloxy-3,4-dibenzoyloxy-8-oxa-6-thiabicyclo[3.2.1]octan-2-yl] benzoate (CID 101063861) is [(1S,2S,3S,4R,5S,7R)-7-acetyloxy-3,4-dibenzoyloxy-8-oxa-6-thiabicyclo[3.2.1]octan-2-yl] benzoate.
What is the SMILES notation for [(1S,2S,3S,4R,5S,7R)-7-acetyloxy-3,4-dibenzoyloxy-8-oxa-6-thiabicyclo[3.2.1]octan-2-yl] benzoate?
The canonical SMILES for [(1S,2S,3S,4R,5S,7R)-7-acetyloxy-3,4-dibenzoyloxy-8-oxa-6-thiabicyclo[3.2.1]octan-2-yl] benzoate is CC(=O)O[C@@H]1S[C@@H]2O[C@H]1[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@H]2OC(=O)c1ccccc1.
What is the InChIKey of [(1S,2S,3S,4R,5S,7R)-7-acetyloxy-3,4-dibenzoyloxy-8-oxa-6-thiabicyclo[3.2.1]octan-2-yl] benzoate?
The InChIKey is IGFFVHREDNZTOZ-AYPTXYQFSA-N. The full InChI is InChI=1S/C29H24O9S/c1-17(30)34-28-24-22(36-26(32)19-13-7-3-8-14-19)21(35-25(31)18-11-5-2-6-12-18)23(29(38-24)39-28)37-27(33)20-15-9-4-10-16-20/h2-16,21-24,28-29H,1H3/t21-,22-,23+,24-,28+,29-/m0/s1.
What are the key properties of [(1S,2S,3S,4R,5S,7R)-7-acetyloxy-3,4-dibenzoyloxy-8-oxa-6-thiabicyclo[3.2.1]octan-2-yl] benzoate?
[(1S,2S,3S,4R,5S,7R)-7-acetyloxy-3,4-dibenzoyloxy-8-oxa-6-thiabicyclo[3.2.1]octan-2-yl] benzoate has a molecular weight of 548.57 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4R,5S,7R)-7-acetyloxy-3,4-dibenzoyloxy-8-oxa-6-thiabicyclo[3.2.1]octan-2-yl] benzoate is sourced from PubChem (CID 101063861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).