[(3S,6R)-5-acetyloxy-2-ethyl-3-methyl-6-prop-2-ynoxyoxan-4-yl] acetate

C15H22O6 — CID 134974301

IUPAC[(3S,6R)-5-acetyloxy-2-ethyl-3-methyl-6-prop-2-ynoxyoxan-4-yl] acetate
SMILESC#CCO[C@@H]1OC(CC)[C@H](C)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C15H22O6/c1-6-8-18-15-14(20-11(5)17)13(19-10(4)16)9(3)12(7-2)21-15/h1,9,12-15H,7-8H2,2-5H3/t9-,12?,13?,14?,15+/m0/s1
InChIKeyVVYJJZXCEBKLOP-RAWVIZPNSA-N
MW298.33 g/mol
LogP1.27
Rot. Bonds5

About [(3S,6R)-5-acetyloxy-2-ethyl-3-methyl-6-prop-2-ynoxyoxan-4-yl] acetate

[(3S,6R)-5-acetyloxy-2-ethyl-3-methyl-6-prop-2-ynoxyoxan-4-yl] acetate (PubChem CID 134974301) has the molecular formula C15H22O6 and a molecular weight of 298.33 g/mol. Its IUPAC name is [(3S,6R)-5-acetyloxy-2-ethyl-3-methyl-6-prop-2-ynoxyoxan-4-yl] acetate.

Molecular Properties

Compound Name[(3S,6R)-5-acetyloxy-2-ethyl-3-methyl-6-prop-2-ynoxyoxan-4-yl] acetate
PubChem CID134974301
Molecular FormulaC15H22O6
Molecular Weight298.33 g/mol
Exact Mass298.14
IUPAC Name[(3S,6R)-5-acetyloxy-2-ethyl-3-methyl-6-prop-2-ynoxyoxan-4-yl] acetate
SMILESC#CCO[C@@H]1OC(CC)[C@H](C)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C15H22O6/c1-6-8-18-15-14(20-11(5)17)13(19-10(4)16)9(3)12(7-2)21-15/h1,9,12-15H,7-8H2,2-5H3/t9-,12?,13?,14?,15+/m0/s1
InChIKeyVVYJJZXCEBKLOP-RAWVIZPNSA-N
XLogP1.27
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4,5-Diacetyloxy-2-methyl-6-prop-2-ynoxyoxan-3-yl) acetate
CID 73126451
[(3R,4S,5R,6R)-2,3-diacetyloxy-6-ethyl-5-methyloxan-4-yl] acetate
CID 117714136
[(3R,4R,5R,6R)-2-acetyloxy-6-ethyl-4-(2-fluoroethoxy)-5-methyloxan-3-yl] acetate
CID 58062038
[(2R,3S,4S,5R,6R)-2-acetyloxy-6-ethyl-3-fluoro-5-methyloxan-4-yl] acetate
CID 90441551
[(2R,3S,4S,5R)-2-acetyloxy-6-ethyl-3-fluoro-5-methyloxan-4-yl] acetate
CID 90441566
[(4S,5S)-2-acetyloxy-6-[(1S)-1-fluoropropyl]-4,5-dimethyloxan-3-yl] acetate
CID 159672029
[(3S,4S,5R,6R)-2-acetyloxy-6-ethyl-4-fluoro-5-methyloxan-3-yl] acetate
CID 167552822
[(2S,3S,4S,5S)-5,6-diacetyloxy-4-fluoro-3-methyloxan-2-yl]methyl acetate
CID 170274650
[(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-3-methyl-6-(4,4,4-trifluorobutoxy)oxan-4-yl] acetate
CID 174304807
3-Deoxy-beta-D-glucopyranose, 3-methyl-1-O-methyl-4,6-di-O-acetyl-
CID 540110
3-Deoxy-3alpha-methyl-alphaD-glucopyranose tetraacetate
CID 540388
(2R,3R,4S,5R,6S)-2,5-diethynyl-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxane
CID 134884997

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-5-acetyloxy-2-ethyl-3-methyl-6-prop-2-ynoxyoxan-4-yl] acetate?
The IUPAC name of [(3S,6R)-5-acetyloxy-2-ethyl-3-methyl-6-prop-2-ynoxyoxan-4-yl] acetate (CID 134974301) is [(3S,6R)-5-acetyloxy-2-ethyl-3-methyl-6-prop-2-ynoxyoxan-4-yl] acetate.
What is the SMILES notation for [(3S,6R)-5-acetyloxy-2-ethyl-3-methyl-6-prop-2-ynoxyoxan-4-yl] acetate?
The canonical SMILES for [(3S,6R)-5-acetyloxy-2-ethyl-3-methyl-6-prop-2-ynoxyoxan-4-yl] acetate is C#CCO[C@@H]1OC(CC)[C@H](C)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [(3S,6R)-5-acetyloxy-2-ethyl-3-methyl-6-prop-2-ynoxyoxan-4-yl] acetate?
The InChIKey is VVYJJZXCEBKLOP-RAWVIZPNSA-N. The full InChI is InChI=1S/C15H22O6/c1-6-8-18-15-14(20-11(5)17)13(19-10(4)16)9(3)12(7-2)21-15/h1,9,12-15H,7-8H2,2-5H3/t9-,12?,13?,14?,15+/m0/s1.
What are the key properties of [(3S,6R)-5-acetyloxy-2-ethyl-3-methyl-6-prop-2-ynoxyoxan-4-yl] acetate?
[(3S,6R)-5-acetyloxy-2-ethyl-3-methyl-6-prop-2-ynoxyoxan-4-yl] acetate has a molecular weight of 298.33 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-5-acetyloxy-2-ethyl-3-methyl-6-prop-2-ynoxyoxan-4-yl] acetate is sourced from PubChem (CID 134974301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).