[(1S,3S,4S,5S,6S)-4-acetyloxy-1-(hydroxymethyl)-3-methoxy-2-oxabicyclo[4.1.0]heptan-5-yl] acetate

C12H18O7 — CID 10869484

IUPAC[(1S,3S,4S,5S,6S)-4-acetyloxy-1-(hydroxymethyl)-3-methoxy-2-oxabicyclo[4.1.0]heptan-5-yl] acetate
SMILESCO[C@H]1O[C@@]2(CO)C[C@H]2[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C12H18O7/c1-6(14)17-9-8-4-12(8,5-13)19-11(16-3)10(9)18-7(2)15/h8-11,13H,4-5H2,1-3H3/t8-,9-,10-,11-,12+/m0/s1
InChIKeyQYSHITLLFQQSSC-UHFZAUJKSA-N
MW274.27 g/mol
LogP-0.40
Rot. Bonds4

About [(1S,3S,4S,5S,6S)-4-acetyloxy-1-(hydroxymethyl)-3-methoxy-2-oxabicyclo[4.1.0]heptan-5-yl] acetate

[(1S,3S,4S,5S,6S)-4-acetyloxy-1-(hydroxymethyl)-3-methoxy-2-oxabicyclo[4.1.0]heptan-5-yl] acetate (PubChem CID 10869484) has the molecular formula C12H18O7 and a molecular weight of 274.27 g/mol. Its IUPAC name is [(1S,3S,4S,5S,6S)-4-acetyloxy-1-(hydroxymethyl)-3-methoxy-2-oxabicyclo[4.1.0]heptan-5-yl] acetate.

Molecular Properties

Compound Name[(1S,3S,4S,5S,6S)-4-acetyloxy-1-(hydroxymethyl)-3-methoxy-2-oxabicyclo[4.1.0]heptan-5-yl] acetate
PubChem CID10869484
Molecular FormulaC12H18O7
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name[(1S,3S,4S,5S,6S)-4-acetyloxy-1-(hydroxymethyl)-3-methoxy-2-oxabicyclo[4.1.0]heptan-5-yl] acetate
SMILESCO[C@H]1O[C@@]2(CO)C[C@H]2[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C12H18O7/c1-6(14)17-9-8-4-12(8,5-13)19-11(16-3)10(9)18-7(2)15/h8-11,13H,4-5H2,1-3H3/t8-,9-,10-,11-,12+/m0/s1
InChIKeyQYSHITLLFQQSSC-UHFZAUJKSA-N
XLogP-0.40
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(3S,5R,6R)-3,5-diacetyloxy-2,6-dimethoxyoxan-4-yl] acetate
CID 134937092
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] acetate
CID 10914184
(4,5-diacetyloxy-2-ethyl-6-methoxyoxan-3-yl) acetate
CID 54172413
[(2R,3S,4S,5S)-5,6-diacetyloxy-3-hydroxy-2-(hydroxymethyl)-2-methyloxan-4-yl] acetate
CID 90443543
[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] acetate
CID 11140408
[(2R,3R,4S,5S,6S)-5-acetyloxy-2-(hydroxymethyl)-6-methoxy-3-methyloxan-4-yl] acetate
CID 10912771
[(3S,4S,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-methoxyoxan-3-yl] acetate
CID 90911922
[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 129207028
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 2795017
[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl] acetate
CID 54161603
[(3R,4S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 70864054
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 71771975

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4S,5S,6S)-4-acetyloxy-1-(hydroxymethyl)-3-methoxy-2-oxabicyclo[4.1.0]heptan-5-yl] acetate?
The IUPAC name of [(1S,3S,4S,5S,6S)-4-acetyloxy-1-(hydroxymethyl)-3-methoxy-2-oxabicyclo[4.1.0]heptan-5-yl] acetate (CID 10869484) is [(1S,3S,4S,5S,6S)-4-acetyloxy-1-(hydroxymethyl)-3-methoxy-2-oxabicyclo[4.1.0]heptan-5-yl] acetate.
What is the SMILES notation for [(1S,3S,4S,5S,6S)-4-acetyloxy-1-(hydroxymethyl)-3-methoxy-2-oxabicyclo[4.1.0]heptan-5-yl] acetate?
The canonical SMILES for [(1S,3S,4S,5S,6S)-4-acetyloxy-1-(hydroxymethyl)-3-methoxy-2-oxabicyclo[4.1.0]heptan-5-yl] acetate is CO[C@H]1O[C@@]2(CO)C[C@H]2[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,3S,4S,5S,6S)-4-acetyloxy-1-(hydroxymethyl)-3-methoxy-2-oxabicyclo[4.1.0]heptan-5-yl] acetate?
The InChIKey is QYSHITLLFQQSSC-UHFZAUJKSA-N. The full InChI is InChI=1S/C12H18O7/c1-6(14)17-9-8-4-12(8,5-13)19-11(16-3)10(9)18-7(2)15/h8-11,13H,4-5H2,1-3H3/t8-,9-,10-,11-,12+/m0/s1.
What are the key properties of [(1S,3S,4S,5S,6S)-4-acetyloxy-1-(hydroxymethyl)-3-methoxy-2-oxabicyclo[4.1.0]heptan-5-yl] acetate?
[(1S,3S,4S,5S,6S)-4-acetyloxy-1-(hydroxymethyl)-3-methoxy-2-oxabicyclo[4.1.0]heptan-5-yl] acetate has a molecular weight of 274.27 g/mol, XLogP of -0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4S,5S,6S)-4-acetyloxy-1-(hydroxymethyl)-3-methoxy-2-oxabicyclo[4.1.0]heptan-5-yl] acetate is sourced from PubChem (CID 10869484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).