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

C13H18O7 — CID 146170073

IUPAC[(3R,6R)-5-acetyloxy-4-hydroxy-2-methyl-6-prop-2-ynoxyoxan-3-yl] acetate
SMILESC#CCO[C@@H]1OC(C)[C@H](OC(C)=O)C(O)C1OC(C)=O
InChIInChI=1S/C13H18O7/c1-5-6-17-13-12(20-9(4)15)10(16)11(7(2)18-13)19-8(3)14/h1,7,10-13,16H,6H2,2-4H3/t7?,10?,11-,12?,13+/m0/s1
InChIKeyBDNMIXZPUTUIJN-GGNAXPNDSA-N
MW286.28 g/mol
LogP-0.39
Rot. Bonds4

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

[(3R,6R)-5-acetyloxy-4-hydroxy-2-methyl-6-prop-2-ynoxyoxan-3-yl] acetate (PubChem CID 146170073) has the molecular formula C13H18O7 and a molecular weight of 286.28 g/mol. Its IUPAC name is [(3R,6R)-5-acetyloxy-4-hydroxy-2-methyl-6-prop-2-ynoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,6R)-5-acetyloxy-4-hydroxy-2-methyl-6-prop-2-ynoxyoxan-3-yl] acetate
PubChem CID146170073
Molecular FormulaC13H18O7
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name[(3R,6R)-5-acetyloxy-4-hydroxy-2-methyl-6-prop-2-ynoxyoxan-3-yl] acetate
SMILESC#CCO[C@@H]1OC(C)[C@H](OC(C)=O)C(O)C1OC(C)=O
InChIInChI=1S/C13H18O7/c1-5-6-17-13-12(20-9(4)15)10(16)11(7(2)18-13)19-8(3)14/h1,7,10-13,16H,6H2,2-4H3/t7?,10?,11-,12?,13+/m0/s1
InChIKeyBDNMIXZPUTUIJN-GGNAXPNDSA-N
XLogP-0.39
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3S,6S)-4,5-diacetyloxy-6-[(3S,6R)-4,5-diacetyloxy-2-methyl-6-prop-2-ynoxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate
CID 146170003
[(4R)-5-prop-2-ynoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] acetate
CID 130240721
(4,5-diacetyloxy-3-hydroxy-6-prop-2-ynoxyoxan-2-yl)methyl acetate
CID 134186031
[(2R,3R,6R)-3,4,5-triacetyloxy-6-prop-2-ynoxyoxan-2-yl]methyl acetate
CID 147794309
[(3R,4S,6R)-5-acetyloxy-2,3-dimethyl-6-(4-prop-2-ynoxybutoxy)oxan-4-yl] acetate
CID 158801217
[(3S,4R,5S,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl] acetate
CID 21307891
2,5-dimethyl-3,6-bis(prop-2-ynoxy)-1,4-dioxane
CID 71323072
[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate
CID 46191840
[(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-methyl-6-[(3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate
CID 91861049
[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3S,4R,5R,6S)-4-[(2S,3S,4R,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxymethyl]-6-prop-2-ynoxyoxan-3-yl] acetate
CID 72736911
[(2S,3S,4S,5S)-4-acetyloxy-5-hydroxy-2,6-dimethyloxan-3-yl] acetate
CID 167555032
[4,5-diacetyloxy-6-prop-2-ynoxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 134865251

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-5-acetyloxy-4-hydroxy-2-methyl-6-prop-2-ynoxyoxan-3-yl] acetate?
The IUPAC name of [(3R,6R)-5-acetyloxy-4-hydroxy-2-methyl-6-prop-2-ynoxyoxan-3-yl] acetate (CID 146170073) is [(3R,6R)-5-acetyloxy-4-hydroxy-2-methyl-6-prop-2-ynoxyoxan-3-yl] acetate.
What is the SMILES notation for [(3R,6R)-5-acetyloxy-4-hydroxy-2-methyl-6-prop-2-ynoxyoxan-3-yl] acetate?
The canonical SMILES for [(3R,6R)-5-acetyloxy-4-hydroxy-2-methyl-6-prop-2-ynoxyoxan-3-yl] acetate is C#CCO[C@@H]1OC(C)[C@H](OC(C)=O)C(O)C1OC(C)=O.
What is the InChIKey of [(3R,6R)-5-acetyloxy-4-hydroxy-2-methyl-6-prop-2-ynoxyoxan-3-yl] acetate?
The InChIKey is BDNMIXZPUTUIJN-GGNAXPNDSA-N. The full InChI is InChI=1S/C13H18O7/c1-5-6-17-13-12(20-9(4)15)10(16)11(7(2)18-13)19-8(3)14/h1,7,10-13,16H,6H2,2-4H3/t7?,10?,11-,12?,13+/m0/s1.
What are the key properties of [(3R,6R)-5-acetyloxy-4-hydroxy-2-methyl-6-prop-2-ynoxyoxan-3-yl] acetate?
[(3R,6R)-5-acetyloxy-4-hydroxy-2-methyl-6-prop-2-ynoxyoxan-3-yl] acetate has a molecular weight of 286.28 g/mol, XLogP of -0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-5-acetyloxy-4-hydroxy-2-methyl-6-prop-2-ynoxyoxan-3-yl] acetate is sourced from PubChem (CID 146170073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).