[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methyl acetate

C20H24O9S — CID 10993883

IUPAC[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Sc2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H24O9S/c1-11(21)25-10-16-17(26-12(2)22)18(27-13(3)23)19(28-14(4)24)20(29-16)30-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3/t16-,17-,18+,19+,20-/m1/s1
InChIKeyJCKOUAWEMPKIAT-SWBPCFCJSA-N
MW440.47 g/mol
LogP1.86
Rot. Bonds7

About [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methyl acetate (PubChem CID 10993883) has the molecular formula C20H24O9S and a molecular weight of 440.47 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methyl acetate
PubChem CID10993883
Molecular FormulaC20H24O9S
Molecular Weight440.47 g/mol
Exact Mass440.11
IUPAC Name[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Sc2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H24O9S/c1-11(21)25-10-16-17(26-12(2)22)18(27-13(3)23)19(28-14(4)24)20(29-16)30-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3/t16-,17-,18+,19+,20-/m1/s1
InChIKeyJCKOUAWEMPKIAT-SWBPCFCJSA-N
XLogP1.86
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 51.86
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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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methyl acetate (CID 10993883) is [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](Sc2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methyl acetate?
The InChIKey is JCKOUAWEMPKIAT-SWBPCFCJSA-N. The full InChI is InChI=1S/C20H24O9S/c1-11(21)25-10-16-17(26-12(2)22)18(27-13(3)23)19(28-14(4)24)20(29-16)30-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3/t16-,17-,18+,19+,20-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methyl acetate?
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methyl acetate has a molecular weight of 440.47 g/mol, XLogP of 1.86, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 10993883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).