[(1R,5S,6S,7S)-7-acetyloxy-8-oxa-3-thiabicyclo[3.2.1]octan-6-yl] acetate

C10H14O5S — CID 101071647

IUPAC[(1R,5S,6S,7S)-7-acetyloxy-8-oxa-3-thiabicyclo[3.2.1]octan-6-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@H]2CSC[C@@H]1O2
InChIInChI=1S/C10H14O5S/c1-5(11)13-9-7-3-16-4-8(15-7)10(9)14-6(2)12/h7-10H,3-4H2,1-2H3/t7-,8+,9-,10-/m1/s1
InChIKeyALEGMNNDJXPCCY-UTINFBMNSA-N
MW246.28 g/mol
LogP0.36
Rot. Bonds2

About [(1R,5S,6S,7S)-7-acetyloxy-8-oxa-3-thiabicyclo[3.2.1]octan-6-yl] acetate

[(1R,5S,6S,7S)-7-acetyloxy-8-oxa-3-thiabicyclo[3.2.1]octan-6-yl] acetate (PubChem CID 101071647) has the molecular formula C10H14O5S and a molecular weight of 246.28 g/mol. Its IUPAC name is [(1R,5S,6S,7S)-7-acetyloxy-8-oxa-3-thiabicyclo[3.2.1]octan-6-yl] acetate.

Molecular Properties

Compound Name[(1R,5S,6S,7S)-7-acetyloxy-8-oxa-3-thiabicyclo[3.2.1]octan-6-yl] acetate
PubChem CID101071647
Molecular FormulaC10H14O5S
Molecular Weight246.28 g/mol
Exact Mass246.06
IUPAC Name[(1R,5S,6S,7S)-7-acetyloxy-8-oxa-3-thiabicyclo[3.2.1]octan-6-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@H]2CSC[C@@H]1O2
InChIInChI=1S/C10H14O5S/c1-5(11)13-9-7-3-16-4-8(15-7)10(9)14-6(2)12/h7-10H,3-4H2,1-2H3/t7-,8+,9-,10-/m1/s1
InChIKeyALEGMNNDJXPCCY-UTINFBMNSA-N
XLogP0.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1R,5S,6S,7S)-7-acetyloxy-8-oxa-3-thiabicyclo[3.2.1]octan-6-yl] acetate with MolForge

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Related Compounds

Kroqygkknixmmu-fxqiftodsa-
CID 21631749
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CID 386261
(4,5-Diacetoxy-6-methoxy-tetrahydrothiopyran-3-yl) acetate
CID 496081
[(2S,3S,4R,5R,6S)-4,5-Diacetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate
CID 11382053
[(2S,3S,5S,6R)-5-acetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate
CID 11448780
Ethyl 2,3,4-tri-o-acetyl-1-thio-beta-d-xylopyranoside
CID 11484036
Ethyl 2,3,4-tri-O-acetyl-1-thio-beta-L-rhamnopyranoside
CID 14462553
[(1S,2S,3S,4S,5S)-3,4-diacetyloxy-8-oxa-6-thiabicyclo[3.2.1]octan-2-yl] acetate
CID 15704780
[(2R,3S,4R)-3,4-diacetyloxy-6-ethylsulfanyloxan-2-yl]methyl acetate
CID 90944934
[(4R,6S)-6-ethylsulfanyl-4-methoxy-2-methyloxan-3-yl] acetate
CID 134855169
[(3R,4R,6S)-6-ethylsulfanyl-4-methoxy-2-methyloxan-3-yl] acetate
CID 134855233
[(3S,6S)-4,5-diacetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate
CID 134972428

Frequently Asked Questions

What is the IUPAC name of [(1R,5S,6S,7S)-7-acetyloxy-8-oxa-3-thiabicyclo[3.2.1]octan-6-yl] acetate?
The IUPAC name of [(1R,5S,6S,7S)-7-acetyloxy-8-oxa-3-thiabicyclo[3.2.1]octan-6-yl] acetate (CID 101071647) is [(1R,5S,6S,7S)-7-acetyloxy-8-oxa-3-thiabicyclo[3.2.1]octan-6-yl] acetate.
What is the SMILES notation for [(1R,5S,6S,7S)-7-acetyloxy-8-oxa-3-thiabicyclo[3.2.1]octan-6-yl] acetate?
The canonical SMILES for [(1R,5S,6S,7S)-7-acetyloxy-8-oxa-3-thiabicyclo[3.2.1]octan-6-yl] acetate is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H]2CSC[C@@H]1O2.
What is the InChIKey of [(1R,5S,6S,7S)-7-acetyloxy-8-oxa-3-thiabicyclo[3.2.1]octan-6-yl] acetate?
The InChIKey is ALEGMNNDJXPCCY-UTINFBMNSA-N. The full InChI is InChI=1S/C10H14O5S/c1-5(11)13-9-7-3-16-4-8(15-7)10(9)14-6(2)12/h7-10H,3-4H2,1-2H3/t7-,8+,9-,10-/m1/s1.
What are the key properties of [(1R,5S,6S,7S)-7-acetyloxy-8-oxa-3-thiabicyclo[3.2.1]octan-6-yl] acetate?
[(1R,5S,6S,7S)-7-acetyloxy-8-oxa-3-thiabicyclo[3.2.1]octan-6-yl] acetate has a molecular weight of 246.28 g/mol, XLogP of 0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,6S,7S)-7-acetyloxy-8-oxa-3-thiabicyclo[3.2.1]octan-6-yl] acetate is sourced from PubChem (CID 101071647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).