[(1S,3S,4R,5S,8S)-4-acetyloxy-7-oxo-3-phenylsulfanyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate

C16H16O7S — CID 56647038

IUPAC[(1S,3S,4R,5S,8S)-4-acetyloxy-7-oxo-3-phenylsulfanyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2OC(=O)[C@@H](O[C@H]1Sc1ccccc1)[C@H]2OC(C)=O
InChIInChI=1S/C16H16O7S/c1-8(17)20-11-12-14(21-9(2)18)16(23-13(11)15(19)22-12)24-10-6-4-3-5-7-10/h3-7,11-14,16H,1-2H3/t11-,12-,13-,14+,16-/m0/s1
InChIKeyDCJUDWATQXBTPI-IPVBOJNNSA-N
MW352.36 g/mol
LogP1.29
Rot. Bonds4

About [(1S,3S,4R,5S,8S)-4-acetyloxy-7-oxo-3-phenylsulfanyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate

[(1S,3S,4R,5S,8S)-4-acetyloxy-7-oxo-3-phenylsulfanyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate (PubChem CID 56647038) has the molecular formula C16H16O7S and a molecular weight of 352.36 g/mol. Its IUPAC name is [(1S,3S,4R,5S,8S)-4-acetyloxy-7-oxo-3-phenylsulfanyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate.

Molecular Properties

Compound Name[(1S,3S,4R,5S,8S)-4-acetyloxy-7-oxo-3-phenylsulfanyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate
PubChem CID56647038
Molecular FormulaC16H16O7S
Molecular Weight352.36 g/mol
Exact Mass352.06
IUPAC Name[(1S,3S,4R,5S,8S)-4-acetyloxy-7-oxo-3-phenylsulfanyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2OC(=O)[C@@H](O[C@H]1Sc1ccccc1)[C@H]2OC(C)=O
InChIInChI=1S/C16H16O7S/c1-8(17)20-11-12-14(21-9(2)18)16(23-13(11)15(19)22-12)24-10-6-4-3-5-7-10/h3-7,11-14,16H,1-2H3/t11-,12-,13-,14+,16-/m0/s1
InChIKeyDCJUDWATQXBTPI-IPVBOJNNSA-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 [(1S,3S,4R,5S,8S)-4-acetyloxy-7-oxo-3-phenylsulfanyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

Phenyl 1-thio-beta-D-glucopyranosiduronic acid
CID 22957096
beta-D-Glucopyranosiduronic acid, phenyl 1-thio-, methyl ester, triacetate
CID 15507916
Methyl phenyl 2,3,4-tri-O-acetyl-1-thio-alpha-L-gulopyranosiduronate
CID 44629956
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-phenylsulfanyloxane-2-carboxylic acid
CID 54493418
methyl (5aR,6S,8S,9aS)-9-oxo-8-phenylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,9a-dihydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepine-6-carboxylate
CID 15885710
methyl (5aR,6S,8S,9R,9aR)-9-hydroxy-8-phenylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepine-6-carboxylate
CID 134877425
methyl (5aR,6S,8R,9aS)-9-oxo-8-phenylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,9a-dihydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepine-6-carboxylate
CID 134882978
methyl (1S,4S,6R)-1,4-dimethyl-3-oxo-6-(phenylsulfanylmethyl)-2,7-dioxabicyclo[2.2.1]heptane-6-carboxylate
CID 168330947
Methyl 3,4,5-triacetyloxy-6-(benzenesulfinyl)oxane-2-carboxylate
CID 3596585
Methyl 3,4,5-triacetyloxy-6-(benzenesulfonyl)oxane-2-carboxylate
CID 3596586
[(2S,3R,3aS,6S,6aS)-6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
CID 145923938
alpha-D-Glucofuranosidurono-6,3-lactone, phenyl-2,5-di-O-acetyl-1-thio-
CID 540713

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4R,5S,8S)-4-acetyloxy-7-oxo-3-phenylsulfanyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate?
The IUPAC name of [(1S,3S,4R,5S,8S)-4-acetyloxy-7-oxo-3-phenylsulfanyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate (CID 56647038) is [(1S,3S,4R,5S,8S)-4-acetyloxy-7-oxo-3-phenylsulfanyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate.
What is the SMILES notation for [(1S,3S,4R,5S,8S)-4-acetyloxy-7-oxo-3-phenylsulfanyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate?
The canonical SMILES for [(1S,3S,4R,5S,8S)-4-acetyloxy-7-oxo-3-phenylsulfanyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate is CC(=O)O[C@@H]1[C@H]2OC(=O)[C@@H](O[C@H]1Sc1ccccc1)[C@H]2OC(C)=O.
What is the InChIKey of [(1S,3S,4R,5S,8S)-4-acetyloxy-7-oxo-3-phenylsulfanyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate?
The InChIKey is DCJUDWATQXBTPI-IPVBOJNNSA-N. The full InChI is InChI=1S/C16H16O7S/c1-8(17)20-11-12-14(21-9(2)18)16(23-13(11)15(19)22-12)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 [(1S,3S,4R,5S,8S)-4-acetyloxy-7-oxo-3-phenylsulfanyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate?
[(1S,3S,4R,5S,8S)-4-acetyloxy-7-oxo-3-phenylsulfanyl-2,6-dioxabicyclo[3.2.1]octan-8-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 [(1S,3S,4R,5S,8S)-4-acetyloxy-7-oxo-3-phenylsulfanyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate is sourced from PubChem (CID 56647038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).