[(1S,2S,3S,4S,5S)-3,4-diacetyloxy-8-oxa-6-thiabicyclo[3.2.1]octan-2-yl] acetate

C12H16O7S — CID 15704780

IUPAC[(1S,2S,3S,4S,5S)-3,4-diacetyloxy-8-oxa-6-thiabicyclo[3.2.1]octan-2-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@H]2CS[C@H](O2)[C@H]1OC(C)=O
InChIInChI=1S/C12H16O7S/c1-5(13)16-9-8-4-20-12(19-8)11(18-7(3)15)10(9)17-6(2)14/h8-12H,4H2,1-3H3/t8-,9-,10+,11+,12+/m1/s1
InChIKeyLJULAVJLIRMOER-GCHJQGSQSA-N
MW304.32 g/mol
LogP0.25
Rot. Bonds3

About [(1S,2S,3S,4S,5S)-3,4-diacetyloxy-8-oxa-6-thiabicyclo[3.2.1]octan-2-yl] acetate

[(1S,2S,3S,4S,5S)-3,4-diacetyloxy-8-oxa-6-thiabicyclo[3.2.1]octan-2-yl] acetate (PubChem CID 15704780) has the molecular formula C12H16O7S and a molecular weight of 304.32 g/mol. Its IUPAC name is [(1S,2S,3S,4S,5S)-3,4-diacetyloxy-8-oxa-6-thiabicyclo[3.2.1]octan-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3S,4S,5S)-3,4-diacetyloxy-8-oxa-6-thiabicyclo[3.2.1]octan-2-yl] acetate
PubChem CID15704780
Molecular FormulaC12H16O7S
Molecular Weight304.32 g/mol
Exact Mass304.06
IUPAC Name[(1S,2S,3S,4S,5S)-3,4-diacetyloxy-8-oxa-6-thiabicyclo[3.2.1]octan-2-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@H]2CS[C@H](O2)[C@H]1OC(C)=O
InChIInChI=1S/C12H16O7S/c1-5(13)16-9-8-4-20-12(19-8)11(18-7(3)15)10(9)17-6(2)14/h8-12H,4H2,1-3H3/t8-,9-,10+,11+,12+/m1/s1
InChIKeyLJULAVJLIRMOER-GCHJQGSQSA-N
XLogP0.25
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 50.25
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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Related Compounds

[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-ethylsulfanyl-5-fluorooxan-2-yl]methyl acetate
CID 69115622
Methyl 2,3,4-tri-O-acetyl-6-deoxy-1-thio-beta-L-galactopyranoside
CID 14131721
Kroqygkknixmmu-fxqiftodsa-
CID 21631749
(3,4-Diacetyloxy-6-ethoxycarbothioylsulfanyloxan-2-yl)methyl acetate
CID 73118580
[(2R,3S,4R,5R)-3,4,5-triacetyloxythian-2-yl]methyl acetate
CID 14158227
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-methoxythian-3-yl] acetate
CID 386261
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-methylsulfanyloxan-3-yl] acetate
CID 14131720
(4,5-Diacetoxy-6-methoxy-tetrahydrothiopyran-3-yl) acetate
CID 496081
1,2,3,4-tetra-O-acetyl-5-thio-D-xylopyranose
CID 10991244
[(3S,4R,5R,6R)-4,5,6-triacetyloxythian-3-yl] acetate
CID 53950797
[(2S,3S,4R,5R,6S)-4,5-Diacetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate
CID 11382053
methyl 2,3,4-tri-O-acetyl-1-thio-beta-d-xylopyranoside
CID 11392598

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4S,5S)-3,4-diacetyloxy-8-oxa-6-thiabicyclo[3.2.1]octan-2-yl] acetate?
The IUPAC name of [(1S,2S,3S,4S,5S)-3,4-diacetyloxy-8-oxa-6-thiabicyclo[3.2.1]octan-2-yl] acetate (CID 15704780) is [(1S,2S,3S,4S,5S)-3,4-diacetyloxy-8-oxa-6-thiabicyclo[3.2.1]octan-2-yl] acetate.
What is the SMILES notation for [(1S,2S,3S,4S,5S)-3,4-diacetyloxy-8-oxa-6-thiabicyclo[3.2.1]octan-2-yl] acetate?
The canonical SMILES for [(1S,2S,3S,4S,5S)-3,4-diacetyloxy-8-oxa-6-thiabicyclo[3.2.1]octan-2-yl] acetate is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H]2CS[C@H](O2)[C@H]1OC(C)=O.
What is the InChIKey of [(1S,2S,3S,4S,5S)-3,4-diacetyloxy-8-oxa-6-thiabicyclo[3.2.1]octan-2-yl] acetate?
The InChIKey is LJULAVJLIRMOER-GCHJQGSQSA-N. The full InChI is InChI=1S/C12H16O7S/c1-5(13)16-9-8-4-20-12(19-8)11(18-7(3)15)10(9)17-6(2)14/h8-12H,4H2,1-3H3/t8-,9-,10+,11+,12+/m1/s1.
What are the key properties of [(1S,2S,3S,4S,5S)-3,4-diacetyloxy-8-oxa-6-thiabicyclo[3.2.1]octan-2-yl] acetate?
[(1S,2S,3S,4S,5S)-3,4-diacetyloxy-8-oxa-6-thiabicyclo[3.2.1]octan-2-yl] acetate has a molecular weight of 304.32 g/mol, XLogP of 0.25, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4S,5S)-3,4-diacetyloxy-8-oxa-6-thiabicyclo[3.2.1]octan-2-yl] acetate is sourced from PubChem (CID 15704780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).