[(2S,3S,4R,5S)-4,5,6-triacetyloxy-2-cyclopropyloxan-3-yl] acetate

C16H22O9 — CID 162462670

IUPAC[(2S,3S,4R,5S)-4,5,6-triacetyloxy-2-cyclopropyloxan-3-yl] acetate
SMILESCC(=O)OC1O[C@@H](C2CC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H22O9/c1-7(17)21-13-12(11-5-6-11)25-16(24-10(4)20)15(23-9(3)19)14(13)22-8(2)18/h11-16H,5-6H2,1-4H3/t12-,13-,14+,15-,16?/m0/s1
InChIKeyMXKLPYCTXXQDMG-KRMXURRVSA-N
MW358.34 g/mol
LogP0.48
Rot. Bonds5

About [(2S,3S,4R,5S)-4,5,6-triacetyloxy-2-cyclopropyloxan-3-yl] acetate

[(2S,3S,4R,5S)-4,5,6-triacetyloxy-2-cyclopropyloxan-3-yl] acetate (PubChem CID 162462670) has the molecular formula C16H22O9 and a molecular weight of 358.34 g/mol. Its IUPAC name is [(2S,3S,4R,5S)-4,5,6-triacetyloxy-2-cyclopropyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5S)-4,5,6-triacetyloxy-2-cyclopropyloxan-3-yl] acetate
PubChem CID162462670
Molecular FormulaC16H22O9
Molecular Weight358.34 g/mol
Exact Mass358.13
IUPAC Name[(2S,3S,4R,5S)-4,5,6-triacetyloxy-2-cyclopropyloxan-3-yl] acetate
SMILESCC(=O)OC1O[C@@H](C2CC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H22O9/c1-7(17)21-13-12(11-5-6-11)25-16(24-10(4)20)15(23-9(3)19)14(13)22-8(2)18/h11-16H,5-6H2,1-4H3/t12-,13-,14+,15-,16?/m0/s1
InChIKeyMXKLPYCTXXQDMG-KRMXURRVSA-N
XLogP0.48
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate
CID 134940268
[(2R,3R,4R,5R)-4,5-diacetyloxy-2-[(2R)-thiiran-2-yl]oxolan-3-yl] acetate
CID 101047070
[(2R,3R,4R,5S)-4,5-diacetyloxy-2-[(2R)-thiiran-2-yl]oxolan-3-yl] acetate
CID 101047069
[(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
[(3S,4S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70841955
[(2S,4S,5S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 44629963
[(2S,3S,5R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70923261
[(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70005151
[(1S,2S,3S,4R,5S)-3,4,7-triacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 170851468
(3S,4S,6R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylic acid
CID 71189239
[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 70178929

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S)-4,5,6-triacetyloxy-2-cyclopropyloxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5S)-4,5,6-triacetyloxy-2-cyclopropyloxan-3-yl] acetate (CID 162462670) is [(2S,3S,4R,5S)-4,5,6-triacetyloxy-2-cyclopropyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5S)-4,5,6-triacetyloxy-2-cyclopropyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5S)-4,5,6-triacetyloxy-2-cyclopropyloxan-3-yl] acetate is CC(=O)OC1O[C@@H](C2CC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R,5S)-4,5,6-triacetyloxy-2-cyclopropyloxan-3-yl] acetate?
The InChIKey is MXKLPYCTXXQDMG-KRMXURRVSA-N. The full InChI is InChI=1S/C16H22O9/c1-7(17)21-13-12(11-5-6-11)25-16(24-10(4)20)15(23-9(3)19)14(13)22-8(2)18/h11-16H,5-6H2,1-4H3/t12-,13-,14+,15-,16?/m0/s1.
What are the key properties of [(2S,3S,4R,5S)-4,5,6-triacetyloxy-2-cyclopropyloxan-3-yl] acetate?
[(2S,3S,4R,5S)-4,5,6-triacetyloxy-2-cyclopropyloxan-3-yl] acetate has a molecular weight of 358.34 g/mol, XLogP of 0.48, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S)-4,5,6-triacetyloxy-2-cyclopropyloxan-3-yl] acetate is sourced from PubChem (CID 162462670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).