[(2S,3R,3aS,6aS)-6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate

C16H16O7S — CID 45034590

IUPAC[(2S,3R,3aS,6aS)-6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
SMILESCC(=O)OC1C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@H](Sc3ccccc3)O[C@H]12
InChIInChI=1S/C16H16O7S/c1-8(17)20-13-11-12(22-15(13)19)14(21-9(2)18)16(23-11)24-10-6-4-3-5-7-10/h3-7,11-14,16H,1-2H3/t11-,12-,13?,14+,16-/m0/s1
InChIKeyDUSGJDDOTVBFQB-ZVIMBNECSA-N
MW352.36 g/mol
LogP1.29
Rot. Bonds4

About [(2S,3R,3aS,6aS)-6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate

[(2S,3R,3aS,6aS)-6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate (PubChem CID 45034590) has the molecular formula C16H16O7S and a molecular weight of 352.36 g/mol. Its IUPAC name is [(2S,3R,3aS,6aS)-6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,3aS,6aS)-6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
PubChem CID45034590
Molecular FormulaC16H16O7S
Molecular Weight352.36 g/mol
Exact Mass352.06
IUPAC Name[(2S,3R,3aS,6aS)-6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
SMILESCC(=O)OC1C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@H](Sc3ccccc3)O[C@H]12
InChIInChI=1S/C16H16O7S/c1-8(17)20-13-11-12(22-15(13)19)14(21-9(2)18)16(23-11)24-10-6-4-3-5-7-10/h3-7,11-14,16H,1-2H3/t11-,12-,13?,14+,16-/m0/s1
InChIKeyDUSGJDDOTVBFQB-ZVIMBNECSA-N
XLogP1.29
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3R,3aS,6aS)-6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,3aS,6aS)-6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate?
The IUPAC name of [(2S,3R,3aS,6aS)-6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate (CID 45034590) is [(2S,3R,3aS,6aS)-6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,3aS,6aS)-6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate?
The canonical SMILES for [(2S,3R,3aS,6aS)-6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate is CC(=O)OC1C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@H](Sc3ccccc3)O[C@H]12.
What is the InChIKey of [(2S,3R,3aS,6aS)-6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate?
The InChIKey is DUSGJDDOTVBFQB-ZVIMBNECSA-N. The full InChI is InChI=1S/C16H16O7S/c1-8(17)20-13-11-12(22-15(13)19)14(21-9(2)18)16(23-11)24-10-6-4-3-5-7-10/h3-7,11-14,16H,1-2H3/t11-,12-,13?,14+,16-/m0/s1.
What are the key properties of [(2S,3R,3aS,6aS)-6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate?
[(2S,3R,3aS,6aS)-6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate has a molecular weight of 352.36 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,3aS,6aS)-6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate is sourced from PubChem (CID 45034590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).