[(2S,3R)-2-(benzoyloxymethyl)-5-benzylsulfanylthiolan-3-yl]methyl benzoate

C27H26O4S2 — CID 10005304

IUPAC[(2S,3R)-2-(benzoyloxymethyl)-5-benzylsulfanylthiolan-3-yl]methyl benzoate
SMILESO=C(OC[C@H]1CC(SCc2ccccc2)S[C@@H]1COC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26O4S2/c28-26(21-12-6-2-7-13-21)30-17-23-16-25(32-19-20-10-4-1-5-11-20)33-24(23)18-31-27(29)22-14-8-3-9-15-22/h1-15,23-25H,16-19H2/t23-,24-,25?/m1/s1
InChIKeyZTLOCMINZCDNNS-AEAWWFNXSA-N
MW478.64 g/mol
LogP6.08
Rot. Bonds9

About [(2S,3R)-2-(benzoyloxymethyl)-5-benzylsulfanylthiolan-3-yl]methyl benzoate

[(2S,3R)-2-(benzoyloxymethyl)-5-benzylsulfanylthiolan-3-yl]methyl benzoate (PubChem CID 10005304) has the molecular formula C27H26O4S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is [(2S,3R)-2-(benzoyloxymethyl)-5-benzylsulfanylthiolan-3-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3R)-2-(benzoyloxymethyl)-5-benzylsulfanylthiolan-3-yl]methyl benzoate
PubChem CID10005304
Molecular FormulaC27H26O4S2
Molecular Weight478.64 g/mol
Exact Mass478.13
IUPAC Name[(2S,3R)-2-(benzoyloxymethyl)-5-benzylsulfanylthiolan-3-yl]methyl benzoate
SMILESO=C(OC[C@H]1CC(SCc2ccccc2)S[C@@H]1COC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26O4S2/c28-26(21-12-6-2-7-13-21)30-17-23-16-25(32-19-20-10-4-1-5-11-20)33-24(23)18-31-27(29)22-14-8-3-9-15-22/h1-15,23-25H,16-19H2/t23-,24-,25?/m1/s1
InChIKeyZTLOCMINZCDNNS-AEAWWFNXSA-N
XLogP6.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.64
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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[(2R,3S,4S,5R)-3-benzoyloxy-5-benzylsulfanyl-4-hydroxyoxolan-2-yl]methyl benzoate
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[(1S,2R)-2-phenylcyclopropyl]methyl benzoate
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[(2R,3S)-5-benzylsulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-3-yl] N-benzoylcarbamate
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[(1S,2R,4R)-5-oxabicyclo[2.1.0]pentan-2-yl]methyl benzoate
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[(1R,2S,4S)-2,3-dibenzoyloxy-4-hydroxycyclopentyl]methyl benzoate
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(2S,3S)-5-benzylsulfanyl-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane
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[(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-(benzoyloxymethyl)thiolan-3-yl]methyl benzoate
CID 10097063
[(1R,2R,5S,6S)-5-amino-2-bicyclo[4.1.0]heptanyl]methyl benzoate
CID 122213076
(3-benzoyloxy-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl)methyl benzoate
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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-(benzoyloxymethyl)-5-benzylsulfanylthiolan-3-yl]methyl benzoate?
The IUPAC name of [(2S,3R)-2-(benzoyloxymethyl)-5-benzylsulfanylthiolan-3-yl]methyl benzoate (CID 10005304) is [(2S,3R)-2-(benzoyloxymethyl)-5-benzylsulfanylthiolan-3-yl]methyl benzoate.
What is the SMILES notation for [(2S,3R)-2-(benzoyloxymethyl)-5-benzylsulfanylthiolan-3-yl]methyl benzoate?
The canonical SMILES for [(2S,3R)-2-(benzoyloxymethyl)-5-benzylsulfanylthiolan-3-yl]methyl benzoate is O=C(OC[C@H]1CC(SCc2ccccc2)S[C@@H]1COC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S,3R)-2-(benzoyloxymethyl)-5-benzylsulfanylthiolan-3-yl]methyl benzoate?
The InChIKey is ZTLOCMINZCDNNS-AEAWWFNXSA-N. The full InChI is InChI=1S/C27H26O4S2/c28-26(21-12-6-2-7-13-21)30-17-23-16-25(32-19-20-10-4-1-5-11-20)33-24(23)18-31-27(29)22-14-8-3-9-15-22/h1-15,23-25H,16-19H2/t23-,24-,25?/m1/s1.
What are the key properties of [(2S,3R)-2-(benzoyloxymethyl)-5-benzylsulfanylthiolan-3-yl]methyl benzoate?
[(2S,3R)-2-(benzoyloxymethyl)-5-benzylsulfanylthiolan-3-yl]methyl benzoate has a molecular weight of 478.64 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-(benzoyloxymethyl)-5-benzylsulfanylthiolan-3-yl]methyl benzoate is sourced from PubChem (CID 10005304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).