[(3S,5S,6S)-2-acetyloxy-4,5,6-trimethyloxan-3-yl] acetate

C12H20O5 — CID 71182491

IUPAC[(3S,5S,6S)-2-acetyloxy-4,5,6-trimethyloxan-3-yl] acetate
SMILESCC(=O)OC1O[C@@H](C)[C@@H](C)C(C)[C@@H]1OC(C)=O
InChIInChI=1S/C12H20O5/c1-6-7(2)11(16-9(4)13)12(15-8(6)3)17-10(5)14/h6-8,11-12H,1-5H3/t6-,7?,8-,11-,12?/m0/s1
InChIKeyBMPIMKBKXQNWQH-SAFSGMNQSA-N
MW244.29 g/mol
LogP1.50
Rot. Bonds2

About [(3S,5S,6S)-2-acetyloxy-4,5,6-trimethyloxan-3-yl] acetate

[(3S,5S,6S)-2-acetyloxy-4,5,6-trimethyloxan-3-yl] acetate (PubChem CID 71182491) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is [(3S,5S,6S)-2-acetyloxy-4,5,6-trimethyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5S,6S)-2-acetyloxy-4,5,6-trimethyloxan-3-yl] acetate
PubChem CID71182491
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name[(3S,5S,6S)-2-acetyloxy-4,5,6-trimethyloxan-3-yl] acetate
SMILESCC(=O)OC1O[C@@H](C)[C@@H](C)C(C)[C@@H]1OC(C)=O
InChIInChI=1S/C12H20O5/c1-6-7(2)11(16-9(4)13)12(15-8(6)3)17-10(5)14/h6-8,11-12H,1-5H3/t6-,7?,8-,11-,12?/m0/s1
InChIKeyBMPIMKBKXQNWQH-SAFSGMNQSA-N
XLogP1.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 70178929
[(2R,3R,4R,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 34174531
[(2S,4S,5S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 44629963
[(3R,4S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 71196175
[(5S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 126692010
[(2S,3S,5R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70923261
[(3S,4S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70841955
[(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70005151
[(3R,5R,6R)-5,6-diacetyloxy-4-methoxy-2-methyloxan-3-yl] acetate
CID 45050652
[(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate
CID 134940268
[(4S,5S)-2-acetyloxy-5-azido-4,6-dimethyloxan-3-yl] acetate
CID 118933629
(3-acetyloxy-4,5,6-trimethyloxan-2-yl)methyl acetate
CID 70208070

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,6S)-2-acetyloxy-4,5,6-trimethyloxan-3-yl] acetate?
The IUPAC name of [(3S,5S,6S)-2-acetyloxy-4,5,6-trimethyloxan-3-yl] acetate (CID 71182491) is [(3S,5S,6S)-2-acetyloxy-4,5,6-trimethyloxan-3-yl] acetate.
What is the SMILES notation for [(3S,5S,6S)-2-acetyloxy-4,5,6-trimethyloxan-3-yl] acetate?
The canonical SMILES for [(3S,5S,6S)-2-acetyloxy-4,5,6-trimethyloxan-3-yl] acetate is CC(=O)OC1O[C@@H](C)[C@@H](C)C(C)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,5S,6S)-2-acetyloxy-4,5,6-trimethyloxan-3-yl] acetate?
The InChIKey is BMPIMKBKXQNWQH-SAFSGMNQSA-N. The full InChI is InChI=1S/C12H20O5/c1-6-7(2)11(16-9(4)13)12(15-8(6)3)17-10(5)14/h6-8,11-12H,1-5H3/t6-,7?,8-,11-,12?/m0/s1.
What are the key properties of [(3S,5S,6S)-2-acetyloxy-4,5,6-trimethyloxan-3-yl] acetate?
[(3S,5S,6S)-2-acetyloxy-4,5,6-trimethyloxan-3-yl] acetate has a molecular weight of 244.29 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,6S)-2-acetyloxy-4,5,6-trimethyloxan-3-yl] acetate is sourced from PubChem (CID 71182491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).