[3,4,5-tribenzoyloxy-6-[(S)-phenylsulfinyl]oxan-2-yl]methyl benzoate

C40H32O10S — CID 139248585

IUPAC[3,4,5-tribenzoyloxy-6-[(S)-phenylsulfinyl]oxan-2-yl]methyl benzoate
SMILESO=C(OCC1OC([S@@](=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C40H32O10S/c41-36(27-16-6-1-7-17-27)46-26-32-33(48-37(42)28-18-8-2-9-19-28)34(49-38(43)29-20-10-3-11-21-29)35(50-39(44)30-22-12-4-13-23-30)40(47-32)51(45)31-24-14-5-15-25-31/h1-25,32-35,40H,26H2/t32?,33?,34?,35?,40?,51-/m0/s1
InChIKeyADQWBSOAIRYGLI-VWESYPHQSA-N
MW704.75 g/mol
LogP6.05
Rot. Bonds11

About [3,4,5-tribenzoyloxy-6-[(S)-phenylsulfinyl]oxan-2-yl]methyl benzoate

[3,4,5-tribenzoyloxy-6-[(S)-phenylsulfinyl]oxan-2-yl]methyl benzoate (PubChem CID 139248585) has the molecular formula C40H32O10S and a molecular weight of 704.75 g/mol. Its IUPAC name is [3,4,5-tribenzoyloxy-6-[(S)-phenylsulfinyl]oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[3,4,5-tribenzoyloxy-6-[(S)-phenylsulfinyl]oxan-2-yl]methyl benzoate
PubChem CID139248585
Molecular FormulaC40H32O10S
Molecular Weight704.75 g/mol
Exact Mass704.17
IUPAC Name[3,4,5-tribenzoyloxy-6-[(S)-phenylsulfinyl]oxan-2-yl]methyl benzoate
SMILESO=C(OCC1OC([S@@](=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C40H32O10S/c41-36(27-16-6-1-7-17-27)46-26-32-33(48-37(42)28-18-8-2-9-19-28)34(49-38(43)29-20-10-3-11-21-29)35(50-39(44)30-22-12-4-13-23-30)40(47-32)51(45)31-24-14-5-15-25-31/h1-25,32-35,40H,26H2/t32?,33?,34?,35?,40?,51-/m0/s1
InChIKeyADQWBSOAIRYGLI-VWESYPHQSA-N
XLogP6.05
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.75
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R,6S)-2-((Benzoyloxy)methyl)-6-(ethylthio)tetrahydro-2H-pyran-3,4,5-triyl tribenzoate
CID 11422317
[1-oxo-3-phenyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiin-2-yl]-phenylmethanone
CID 44312702
(7,8-Bis-benzyloxy-6-benzyloxymethyl-1,1-dioxo-3-phenyl-6,7,8,8a-tetrahydro-1H,4aH-4,5-dioxa-1lambda*6*-thia-naphthalen-2-yl)-phenyl-methanone
CID 44312406
[(2S,3S,5R,6S)-3,5-dibenzoyloxy-2,6-bis(tert-butylsulfanyl)thian-4-yl] benzoate
CID 44523385
(7,8-Bis-benzyloxy-6-benzyloxymethyl-3-phenyl-6,7,8,8a-tetrahydro-4aH-4,5-dioxa-1-thia-naphthalen-2-yl)-phenyl-methanone
CID 44312703
methyl (4aR,6S,7R,8S,8aS)-7-acetyloxy-8-benzoyloxy-2-methyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate
CID 134148701
[(2R,3R,4R,5R,6S)-3-acetylsulfanyl-4,5-dibenzoyloxy-6-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]oxan-2-yl]methyl benzoate
CID 137638322
[(2R,3S,4R,5R,6S)-3-acetylsulfanyl-4,5-dibenzoyloxy-6-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]oxan-2-yl]methyl benzoate
CID 137658190
(2,3,4,5,6-Pentabenzoyloxycyclohexyl) benzoate
CID 428252
Xylitol, pentabenzoate
CID 255933
D-Mannitol, hexabenzoate
CID 344924
beta-D-Galactopyranoside, phenyl 1-thio-, tetrabenzoate
CID 14078079

Frequently Asked Questions

What is the IUPAC name of [3,4,5-tribenzoyloxy-6-[(S)-phenylsulfinyl]oxan-2-yl]methyl benzoate?
The IUPAC name of [3,4,5-tribenzoyloxy-6-[(S)-phenylsulfinyl]oxan-2-yl]methyl benzoate (CID 139248585) is [3,4,5-tribenzoyloxy-6-[(S)-phenylsulfinyl]oxan-2-yl]methyl benzoate.
What is the SMILES notation for [3,4,5-tribenzoyloxy-6-[(S)-phenylsulfinyl]oxan-2-yl]methyl benzoate?
The canonical SMILES for [3,4,5-tribenzoyloxy-6-[(S)-phenylsulfinyl]oxan-2-yl]methyl benzoate is O=C(OCC1OC([S@@](=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [3,4,5-tribenzoyloxy-6-[(S)-phenylsulfinyl]oxan-2-yl]methyl benzoate?
The InChIKey is ADQWBSOAIRYGLI-VWESYPHQSA-N. The full InChI is InChI=1S/C40H32O10S/c41-36(27-16-6-1-7-17-27)46-26-32-33(48-37(42)28-18-8-2-9-19-28)34(49-38(43)29-20-10-3-11-21-29)35(50-39(44)30-22-12-4-13-23-30)40(47-32)51(45)31-24-14-5-15-25-31/h1-25,32-35,40H,26H2/t32?,33?,34?,35?,40?,51-/m0/s1.
What are the key properties of [3,4,5-tribenzoyloxy-6-[(S)-phenylsulfinyl]oxan-2-yl]methyl benzoate?
[3,4,5-tribenzoyloxy-6-[(S)-phenylsulfinyl]oxan-2-yl]methyl benzoate has a molecular weight of 704.75 g/mol, XLogP of 6.05, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-tribenzoyloxy-6-[(S)-phenylsulfinyl]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 139248585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).