[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate

C31H34O7S — CID 10792766

IUPAC[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
SMILESCCS[C@@H]1O[C@H](COC(C)=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C31H34O7S/c1-3-39-31-29(38-30(33)25-17-11-6-12-18-25)28(36-20-24-15-9-5-10-16-24)27(26(37-31)21-34-22(2)32)35-19-23-13-7-4-8-14-23/h4-18,26-29,31H,3,19-21H2,1-2H3/t26-,27-,28+,29-,31+/m1/s1
InChIKeyIQAPZYSDHXGMTI-KBMGTAGUSA-N
MW550.67 g/mol
LogP5.42
Rot. Bonds12

About [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate

[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate (PubChem CID 10792766) has the molecular formula C31H34O7S and a molecular weight of 550.67 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
PubChem CID10792766
Molecular FormulaC31H34O7S
Molecular Weight550.67 g/mol
Exact Mass550.20
IUPAC Name[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
SMILESCCS[C@@H]1O[C@H](COC(C)=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C31H34O7S/c1-3-39-31-29(38-30(33)25-17-11-6-12-18-25)28(36-20-24-15-9-5-10-16-24)27(26(37-31)21-34-22(2)32)35-19-23-13-7-4-8-14-23/h4-18,26-29,31H,3,19-21H2,1-2H3/t26-,27-,28+,29-,31+/m1/s1
InChIKeyIQAPZYSDHXGMTI-KBMGTAGUSA-N
XLogP5.42
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.67
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate with MolForge

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Related Compounds

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[(1S,2R,4R,5R)-2,3,4,5-tetrabenzoyloxy-6-methoxycyclohexyl] benzoate
CID 42601428

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate?
The IUPAC name of [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate (CID 10792766) is [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate is CCS[C@@H]1O[C@H](COC(C)=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate?
The InChIKey is IQAPZYSDHXGMTI-KBMGTAGUSA-N. The full InChI is InChI=1S/C31H34O7S/c1-3-39-31-29(38-30(33)25-17-11-6-12-18-25)28(36-20-24-15-9-5-10-16-24)27(26(37-31)21-34-22(2)32)35-19-23-13-7-4-8-14-23/h4-18,26-29,31H,3,19-21H2,1-2H3/t26-,27-,28+,29-,31+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate?
[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate has a molecular weight of 550.67 g/mol, XLogP of 5.42, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate is sourced from PubChem (CID 10792766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).