[(2S,3S,4R,6S)-4-acetyloxy-3-ethenyl-6-methoxyoxan-2-yl]methyl acetate

C13H20O6 — CID 146660242

IUPAC[(2S,3S,4R,6S)-4-acetyloxy-3-ethenyl-6-methoxyoxan-2-yl]methyl acetate
SMILESC=C[C@H]1[C@H](OC(C)=O)C[C@@H](OC)O[C@@H]1COC(C)=O
InChIInChI=1S/C13H20O6/c1-5-10-11(18-9(3)15)6-13(16-4)19-12(10)7-17-8(2)14/h5,10-13H,1,6-7H2,2-4H3/t10-,11+,12+,13-/m0/s1
InChIKeyHSRJBFLYGXWLRA-LOWDOPEQSA-N
MW272.30 g/mol
LogP1.04
Rot. Bonds5

About [(2S,3S,4R,6S)-4-acetyloxy-3-ethenyl-6-methoxyoxan-2-yl]methyl acetate

[(2S,3S,4R,6S)-4-acetyloxy-3-ethenyl-6-methoxyoxan-2-yl]methyl acetate (PubChem CID 146660242) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is [(2S,3S,4R,6S)-4-acetyloxy-3-ethenyl-6-methoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4R,6S)-4-acetyloxy-3-ethenyl-6-methoxyoxan-2-yl]methyl acetate
PubChem CID146660242
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name[(2S,3S,4R,6S)-4-acetyloxy-3-ethenyl-6-methoxyoxan-2-yl]methyl acetate
SMILESC=C[C@H]1[C@H](OC(C)=O)C[C@@H](OC)O[C@@H]1COC(C)=O
InChIInChI=1S/C13H20O6/c1-5-10-11(18-9(3)15)6-13(16-4)19-12(10)7-17-8(2)14/h5,10-13H,1,6-7H2,2-4H3/t10-,11+,12+,13-/m0/s1
InChIKeyHSRJBFLYGXWLRA-LOWDOPEQSA-N
XLogP1.04
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,5R)-3-acetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 14214681
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 11012146
[(2R)-3,5-diacetyloxyoxolan-2-yl]methyl acetate
CID 121297431
[(3S,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 71090759
[(2R,3R,4R,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 14078932
(4,6-diacetyloxy-3-methyloxan-2-yl)methyl acetate
CID 58326005
[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-deuterio-6-methoxyoxan-2-yl]methyl acetate
CID 25240654
[(2R,3R,5S)-3-acetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate
CID 134830825
[4-acetyloxy-6-[(Z)-4-hydroxybut-2-enoxy]-3-methoxyoxan-2-yl]methyl acetate
CID 142000697
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-methoxy-4-prop-2-enyloxan-2-yl]methyl acetate
CID 10871649
[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-ethenyl-6-ethynyloxan-2-yl]methyl acetate
CID 155076150
[(2R,3R,4S,6S)-3-acetyloxy-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 70364158

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,6S)-4-acetyloxy-3-ethenyl-6-methoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4R,6S)-4-acetyloxy-3-ethenyl-6-methoxyoxan-2-yl]methyl acetate (CID 146660242) is [(2S,3S,4R,6S)-4-acetyloxy-3-ethenyl-6-methoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4R,6S)-4-acetyloxy-3-ethenyl-6-methoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4R,6S)-4-acetyloxy-3-ethenyl-6-methoxyoxan-2-yl]methyl acetate is C=C[C@H]1[C@H](OC(C)=O)C[C@@H](OC)O[C@@H]1COC(C)=O.
What is the InChIKey of [(2S,3S,4R,6S)-4-acetyloxy-3-ethenyl-6-methoxyoxan-2-yl]methyl acetate?
The InChIKey is HSRJBFLYGXWLRA-LOWDOPEQSA-N. The full InChI is InChI=1S/C13H20O6/c1-5-10-11(18-9(3)15)6-13(16-4)19-12(10)7-17-8(2)14/h5,10-13H,1,6-7H2,2-4H3/t10-,11+,12+,13-/m0/s1.
What are the key properties of [(2S,3S,4R,6S)-4-acetyloxy-3-ethenyl-6-methoxyoxan-2-yl]methyl acetate?
[(2S,3S,4R,6S)-4-acetyloxy-3-ethenyl-6-methoxyoxan-2-yl]methyl acetate has a molecular weight of 272.30 g/mol, XLogP of 1.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,6S)-4-acetyloxy-3-ethenyl-6-methoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 146660242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).