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

C18H22O7S — CID 11188229

IUPAC[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@@H](Sc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C18H22O7S/c1-10-15(23-11(2)19)16(24-12(3)20)17(25-13(4)21)18(22-10)26-14-8-6-5-7-9-14/h5-10,15-18H,1-4H3/t10-,15-,16+,17+,18-/m0/s1
InChIKeyYPJGKQRQWRZEKO-VVRBALCJSA-N
MW382.43 g/mol
LogP2.32
Rot. Bonds5

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

[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate (PubChem CID 11188229) has the molecular formula C18H22O7S and a molecular weight of 382.43 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate
PubChem CID11188229
Molecular FormulaC18H22O7S
Molecular Weight382.43 g/mol
Exact Mass382.11
IUPAC Name[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@@H](Sc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C18H22O7S/c1-10-15(23-11(2)19)16(24-12(3)20)17(25-13(4)21)18(22-10)26-14-8-6-5-7-9-14/h5-10,15-18H,1-4H3/t10-,15-,16+,17+,18-/m0/s1
InChIKeyYPJGKQRQWRZEKO-VVRBALCJSA-N
XLogP2.32
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate (CID 11188229) is [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@@H](Sc2ccccc2)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate?
The InChIKey is YPJGKQRQWRZEKO-VVRBALCJSA-N. The full InChI is InChI=1S/C18H22O7S/c1-10-15(23-11(2)19)16(24-12(3)20)17(25-13(4)21)18(22-10)26-14-8-6-5-7-9-14/h5-10,15-18H,1-4H3/t10-,15-,16+,17+,18-/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate?
[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate has a molecular weight of 382.43 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate is sourced from PubChem (CID 11188229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).