[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-acetyloxysulfanyl-2-(3-ethylsulfonylpropyl)oxan-3-yl] acetate

C18H28O11S2 — CID 5491756

IUPAC[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-acetyloxysulfanyl-2-(3-ethylsulfonylpropyl)oxan-3-yl] acetate
SMILESCCS(=O)(=O)CCC[C@H]1O[C@@H](SOC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H28O11S2/c1-6-31(23,24)9-7-8-14-15(25-10(2)19)16(26-11(3)20)17(27-12(4)21)18(28-14)30-29-13(5)22/h14-18H,6-9H2,1-5H3/t14-,15-,16+,17-,18+/m1/s1
InChIKeyKLTZEVKTLPOZNK-SFFUCWETSA-N
MW484.55 g/mol
LogP0.93
Rot. Bonds10

About [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-acetyloxysulfanyl-2-(3-ethylsulfonylpropyl)oxan-3-yl] acetate

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-acetyloxysulfanyl-2-(3-ethylsulfonylpropyl)oxan-3-yl] acetate (PubChem CID 5491756) has the molecular formula C18H28O11S2 and a molecular weight of 484.55 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-acetyloxysulfanyl-2-(3-ethylsulfonylpropyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-acetyloxysulfanyl-2-(3-ethylsulfonylpropyl)oxan-3-yl] acetate
PubChem CID5491756
Molecular FormulaC18H28O11S2
Molecular Weight484.55 g/mol
Exact Mass484.11
IUPAC Name[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-acetyloxysulfanyl-2-(3-ethylsulfonylpropyl)oxan-3-yl] acetate
SMILESCCS(=O)(=O)CCC[C@H]1O[C@@H](SOC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H28O11S2/c1-6-31(23,24)9-7-8-14-15(25-10(2)19)16(26-11(3)20)17(27-12(4)21)18(28-14)30-29-13(5)22/h14-18H,6-9H2,1-5H3/t14-,15-,16+,17-,18+/m1/s1
InChIKeyKLTZEVKTLPOZNK-SFFUCWETSA-N
XLogP0.93
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-acetyloxysulfanyl-2-(3-ethylsulfonylpropyl)oxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-acetyloxysulfanyl-2-(3-ethylsulfonylpropyl)oxan-3-yl] acetate (CID 5491756) is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-acetyloxysulfanyl-2-(3-ethylsulfonylpropyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-acetyloxysulfanyl-2-(3-ethylsulfonylpropyl)oxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-acetyloxysulfanyl-2-(3-ethylsulfonylpropyl)oxan-3-yl] acetate is CCS(=O)(=O)CCC[C@H]1O[C@@H](SOC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-acetyloxysulfanyl-2-(3-ethylsulfonylpropyl)oxan-3-yl] acetate?
The InChIKey is KLTZEVKTLPOZNK-SFFUCWETSA-N. The full InChI is InChI=1S/C18H28O11S2/c1-6-31(23,24)9-7-8-14-15(25-10(2)19)16(26-11(3)20)17(27-12(4)21)18(28-14)30-29-13(5)22/h14-18H,6-9H2,1-5H3/t14-,15-,16+,17-,18+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-acetyloxysulfanyl-2-(3-ethylsulfonylpropyl)oxan-3-yl] acetate?
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-acetyloxysulfanyl-2-(3-ethylsulfonylpropyl)oxan-3-yl] acetate has a molecular weight of 484.55 g/mol, XLogP of 0.93, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-acetyloxysulfanyl-2-(3-ethylsulfonylpropyl)oxan-3-yl] acetate is sourced from PubChem (CID 5491756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).