[(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-methoxy-4-prop-2-enoxyoxan-2-yl]methyl acetate

C12H20O7 — CID 101247131

IUPAC[(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-methoxy-4-prop-2-enoxyoxan-2-yl]methyl acetate
SMILESC=CCO[C@@H]1[C@H](O)[C@@H](OC)O[C@H](COC(C)=O)[C@H]1O
InChIInChI=1S/C12H20O7/c1-4-5-17-11-9(14)8(6-18-7(2)13)19-12(16-3)10(11)15/h4,8-12,14-15H,1,5-6H2,2-3H3/t8-,9-,10+,11+,12+/m1/s1
InChIKeyLJJMMOIKAGISNL-GCHJQGSQSA-N
MW276.29 g/mol
LogP-0.79
Rot. Bonds6

About [(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-methoxy-4-prop-2-enoxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-methoxy-4-prop-2-enoxyoxan-2-yl]methyl acetate (PubChem CID 101247131) has the molecular formula C12H20O7 and a molecular weight of 276.29 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-methoxy-4-prop-2-enoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-methoxy-4-prop-2-enoxyoxan-2-yl]methyl acetate
PubChem CID101247131
Molecular FormulaC12H20O7
Molecular Weight276.29 g/mol
Exact Mass276.12
IUPAC Name[(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-methoxy-4-prop-2-enoxyoxan-2-yl]methyl acetate
SMILESC=CCO[C@@H]1[C@H](O)[C@@H](OC)O[C@H](COC(C)=O)[C@H]1O
InChIInChI=1S/C12H20O7/c1-4-5-17-11-9(14)8(6-18-7(2)13)19-12(16-3)10(11)15/h4,8-12,14-15H,1,5-6H2,2-3H3/t8-,9-,10+,11+,12+/m1/s1
InChIKeyLJJMMOIKAGISNL-GCHJQGSQSA-N
XLogP-0.79
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-methoxy-4-prop-2-enoxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5S,6R)-4-acetyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 102086986
[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 11100057
[(3S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 70987499
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 54180904
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 11045418
[(2S,3R,4S,5R,6R)-3-acetyloxy-5-hydroxy-2-methoxy-6-(prop-2-enoxycarbonyloxymethyl)oxan-4-yl] acetate
CID 102239278
(2R,3R,4R,5S)-5-(hydroxymethyl)-2-methoxy-4-prop-2-enoxyoxolan-3-ol
CID 639388
(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-4-prop-2-enoxyoxane-3,5-diol
CID 14824471
[(3S,6R)-3,4,5-triacetyloxy-6-[[(3R,6S)-3,5-dihydroxy-6-methoxy-4-[(2S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 134837859
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 7077020
[3,4,5-triacetyloxy-6-[[3-acetyloxy-6-methoxy-5-prop-2-enoxy-4-[3,4,5-triacetyloxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 155899255
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 16739319

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-methoxy-4-prop-2-enoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-methoxy-4-prop-2-enoxyoxan-2-yl]methyl acetate (CID 101247131) is [(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-methoxy-4-prop-2-enoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-methoxy-4-prop-2-enoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-methoxy-4-prop-2-enoxyoxan-2-yl]methyl acetate is C=CCO[C@@H]1[C@H](O)[C@@H](OC)O[C@H](COC(C)=O)[C@H]1O.
What is the InChIKey of [(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-methoxy-4-prop-2-enoxyoxan-2-yl]methyl acetate?
The InChIKey is LJJMMOIKAGISNL-GCHJQGSQSA-N. The full InChI is InChI=1S/C12H20O7/c1-4-5-17-11-9(14)8(6-18-7(2)13)19-12(16-3)10(11)15/h4,8-12,14-15H,1,5-6H2,2-3H3/t8-,9-,10+,11+,12+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-methoxy-4-prop-2-enoxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-methoxy-4-prop-2-enoxyoxan-2-yl]methyl acetate has a molecular weight of 276.29 g/mol, XLogP of -0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-methoxy-4-prop-2-enoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 101247131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).