[(2S,3S)-3-benzoyloxy-5,5-bis(benzylsulfanyl)-2-hydroxypentyl] benzoate

C33H32O5S2 — CID 10721821

IUPAC[(2S,3S)-3-benzoyloxy-5,5-bis(benzylsulfanyl)-2-hydroxypentyl] benzoate
SMILESO=C(OC[C@H](O)[C@H](CC(SCc1ccccc1)SCc1ccccc1)OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C33H32O5S2/c34-29(22-37-32(35)27-17-9-3-10-18-27)30(38-33(36)28-19-11-4-12-20-28)21-31(39-23-25-13-5-1-6-14-25)40-24-26-15-7-2-8-16-26/h1-20,29-31,34H,21-24H2/t29-,30-/m0/s1
InChIKeyGKVNAEXKWSEYTD-KYJUHHDHSA-N
MW572.75 g/mol
LogP7.01
Rot. Bonds14

About [(2S,3S)-3-benzoyloxy-5,5-bis(benzylsulfanyl)-2-hydroxypentyl] benzoate

[(2S,3S)-3-benzoyloxy-5,5-bis(benzylsulfanyl)-2-hydroxypentyl] benzoate (PubChem CID 10721821) has the molecular formula C33H32O5S2 and a molecular weight of 572.75 g/mol. Its IUPAC name is [(2S,3S)-3-benzoyloxy-5,5-bis(benzylsulfanyl)-2-hydroxypentyl] benzoate.

Molecular Properties

Compound Name[(2S,3S)-3-benzoyloxy-5,5-bis(benzylsulfanyl)-2-hydroxypentyl] benzoate
PubChem CID10721821
Molecular FormulaC33H32O5S2
Molecular Weight572.75 g/mol
Exact Mass572.17
IUPAC Name[(2S,3S)-3-benzoyloxy-5,5-bis(benzylsulfanyl)-2-hydroxypentyl] benzoate
SMILESO=C(OC[C@H](O)[C@H](CC(SCc1ccccc1)SCc1ccccc1)OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C33H32O5S2/c34-29(22-37-32(35)27-17-9-3-10-18-27)30(38-33(36)28-19-11-4-12-20-28)21-31(39-23-25-13-5-1-6-14-25)40-24-26-15-7-2-8-16-26/h1-20,29-31,34H,21-24H2/t29-,30-/m0/s1
InChIKeyGKVNAEXKWSEYTD-KYJUHHDHSA-N
XLogP7.01
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.75
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(3S,4S)-1,1-bis(benzylsulfanyl)-4,5-dihydroxypentan-3-yl] benzoate
CID 10766694
[(2R,3R,4R)-3,4-dibenzoyloxy-5,5-bis(benzylsulfanyl)-2-hydroxypentyl] benzoate
CID 10941494
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
[(2R,3S,4R,5S)-3,5,6-tribenzoyloxy-2,4-dihydroxyhexyl] benzoate
CID 162881363
[(2R,3R,4R,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 14018806
[(2S,3R,4S,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 24838313
[(2R,3R,4R)-3,4-dibenzoyloxy-2-hydroxy-5-oxopentyl] benzoate
CID 20599066
(2-benzoyloxy-3-phenylpropyl) benzoate
CID 44718260
[(2S,3R)-2,3-dibenzoyloxy-5-hydroxypentyl] benzoate
CID 71606155
[3-(benzoyloxymethyl)-2-benzyl-4-phenylbutyl] benzoate
CID 141068150
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
[(2S,3R)-2,3,6-tribenzoyloxy-5-oxohexyl] benzoate
CID 139094575

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-benzoyloxy-5,5-bis(benzylsulfanyl)-2-hydroxypentyl] benzoate?
The IUPAC name of [(2S,3S)-3-benzoyloxy-5,5-bis(benzylsulfanyl)-2-hydroxypentyl] benzoate (CID 10721821) is [(2S,3S)-3-benzoyloxy-5,5-bis(benzylsulfanyl)-2-hydroxypentyl] benzoate.
What is the SMILES notation for [(2S,3S)-3-benzoyloxy-5,5-bis(benzylsulfanyl)-2-hydroxypentyl] benzoate?
The canonical SMILES for [(2S,3S)-3-benzoyloxy-5,5-bis(benzylsulfanyl)-2-hydroxypentyl] benzoate is O=C(OC[C@H](O)[C@H](CC(SCc1ccccc1)SCc1ccccc1)OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S,3S)-3-benzoyloxy-5,5-bis(benzylsulfanyl)-2-hydroxypentyl] benzoate?
The InChIKey is GKVNAEXKWSEYTD-KYJUHHDHSA-N. The full InChI is InChI=1S/C33H32O5S2/c34-29(22-37-32(35)27-17-9-3-10-18-27)30(38-33(36)28-19-11-4-12-20-28)21-31(39-23-25-13-5-1-6-14-25)40-24-26-15-7-2-8-16-26/h1-20,29-31,34H,21-24H2/t29-,30-/m0/s1.
What are the key properties of [(2S,3S)-3-benzoyloxy-5,5-bis(benzylsulfanyl)-2-hydroxypentyl] benzoate?
[(2S,3S)-3-benzoyloxy-5,5-bis(benzylsulfanyl)-2-hydroxypentyl] benzoate has a molecular weight of 572.75 g/mol, XLogP of 7.01, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-benzoyloxy-5,5-bis(benzylsulfanyl)-2-hydroxypentyl] benzoate is sourced from PubChem (CID 10721821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).