[(3S,4S,6S)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]methyl acetate

C13H22O7 — CID 58919166

IUPAC[(3S,4S,6S)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]methyl acetate
SMILESCO[C@@H]1C(OC(C)=O)[C@H](C)OC(COC(C)=O)[C@@H]1OC
InChIInChI=1S/C13H22O7/c1-7-11(20-9(3)15)13(17-5)12(16-4)10(19-7)6-18-8(2)14/h7,10-13H,6H2,1-5H3/t7-,10?,11?,12-,13+/m0/s1
InChIKeyQDSARIBGGFCRHI-ZVXVWHFQSA-N
MW290.31 g/mol
LogP0.30
Rot. Bonds5

About [(3S,4S,6S)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]methyl acetate

[(3S,4S,6S)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]methyl acetate (PubChem CID 58919166) has the molecular formula C13H22O7 and a molecular weight of 290.31 g/mol. Its IUPAC name is [(3S,4S,6S)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4S,6S)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]methyl acetate
PubChem CID58919166
Molecular FormulaC13H22O7
Molecular Weight290.31 g/mol
Exact Mass290.14
IUPAC Name[(3S,4S,6S)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]methyl acetate
SMILESCO[C@@H]1C(OC(C)=O)[C@H](C)OC(COC(C)=O)[C@@H]1OC
InChIInChI=1S/C13H22O7/c1-7-11(20-9(3)15)13(17-5)12(16-4)10(19-7)6-18-8(2)14/h7,10-13H,6H2,1-5H3/t7-,10?,11?,12-,13+/m0/s1
InChIKeyQDSARIBGGFCRHI-ZVXVWHFQSA-N
XLogP0.30
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,3R,4S,5S,6S)-5-acetyloxy-3,4,6-trimethoxyoxan-2-yl]methyl acetate
CID 22214452
[(2R,3R,4R,5R)-5-(acetyloxymethyl)-3,4-dimethoxyoxolan-2-yl]methyl acetate
CID 67276829
[(3R,6R)-6-acetyloxy-3,4,5-trimethoxyoxan-2-yl]methyl acetate
CID 6427397
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
[(2R,3R,4R,5R)-3,5-diacetyloxy-4-carbamoyloxy-6-methyloxan-2-yl]methyl acetate
CID 134350670
[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 71155336
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(3R,6S)-3,6-diacetyloxy-5-methoxy-4-methyloxan-2-yl]methyl acetate
CID 155462846
(3-acetyloxy-4,5,6-trimethyloxan-2-yl)methyl acetate
CID 70208070
[(2S,3R,4S,5R,6S)-3,5-diacetyloxy-6-ethylsulfanyl-4-methoxyoxan-2-yl]methyl acetate
CID 22974878
(4-acetyloxy-3-methoxy-5-methyloxolan-2-yl)methyl benzoate
CID 167200917
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6S)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]methyl acetate?
The IUPAC name of [(3S,4S,6S)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]methyl acetate (CID 58919166) is [(3S,4S,6S)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4S,6S)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4S,6S)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]methyl acetate is CO[C@@H]1C(OC(C)=O)[C@H](C)OC(COC(C)=O)[C@@H]1OC.
What is the InChIKey of [(3S,4S,6S)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]methyl acetate?
The InChIKey is QDSARIBGGFCRHI-ZVXVWHFQSA-N. The full InChI is InChI=1S/C13H22O7/c1-7-11(20-9(3)15)13(17-5)12(16-4)10(19-7)6-18-8(2)14/h7,10-13H,6H2,1-5H3/t7-,10?,11?,12-,13+/m0/s1.
What are the key properties of [(3S,4S,6S)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]methyl acetate?
[(3S,4S,6S)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]methyl acetate has a molecular weight of 290.31 g/mol, XLogP of 0.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6S)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 58919166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).