[(3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-methyl-2-oxooxan-3-yl]methanolate

C12H17O7- — CID 135037081

IUPAC[(3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-methyl-2-oxooxan-3-yl]methanolate
SMILESCC(=O)OC[C@H]1OC(=O)[C@@H](C[O-])[C@@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C12H17O7/c1-6-9(4-13)12(16)19-10(5-17-7(2)14)11(6)18-8(3)15/h6,9-11H,4-5H2,1-3H3/q-1/t6-,9+,10-,11+/m1/s1
InChIKeyAMYFDFTWDQFLKJ-RDXMDHJPSA-N
MW273.26 g/mol
LogP-0.98
Rot. Bonds4

About [(3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-methyl-2-oxooxan-3-yl]methanolate

[(3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-methyl-2-oxooxan-3-yl]methanolate (PubChem CID 135037081) has the molecular formula C12H17O7- and a molecular weight of 273.26 g/mol. Its IUPAC name is [(3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-methyl-2-oxooxan-3-yl]methanolate.

Molecular Properties

Compound Name[(3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-methyl-2-oxooxan-3-yl]methanolate
PubChem CID135037081
Molecular FormulaC12H17O7-
Molecular Weight273.26 g/mol
Exact Mass273.10
IUPAC Name[(3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-methyl-2-oxooxan-3-yl]methanolate
SMILESCC(=O)OC[C@H]1OC(=O)[C@@H](C[O-])[C@@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C12H17O7/c1-6-9(4-13)12(16)19-10(5-17-7(2)14)11(6)18-8(3)15/h6,9-11H,4-5H2,1-3H3/q-1/t6-,9+,10-,11+/m1/s1
InChIKeyAMYFDFTWDQFLKJ-RDXMDHJPSA-N
XLogP-0.98
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 5-0.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-methyl-2-oxooxan-3-yl]methanolate with MolForge

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Related Compounds

methyl (2S,4S,5R)-5-acetyloxy-2-[(1R)-1-methoxyethyl]-4,5-dimethyl-6-oxooxane-2-carboxylate
CID 163023815
Bis(2,2,2-trifluoroethyl) 2-methyl-3-(3-methyl-1,4-dioxan-2-yl)butanedioate
CID 59741555
methyl (3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxane-3-carboxylate
CID 167408596
2,6-Dimethyl-3-carbethoxytetrahydropyran-4-one
CID 13012675
methyl (2R,4S)-4-methoxy-4-[(2S,3S,5R)-3-methoxy-5-methyl-6-oxooxan-2-yl]-2-methylbutanoate
CID 134878102
Methyl 3-[2-(2-methoxy-2-oxoethyl)-1,4-dioxan-2-yl]propanoate
CID 138977838
Methyl 5-acetyloxy-2-(1-methoxyethyl)-4,5-dimethyl-6-oxooxane-2-carboxylate
CID 163023814
Dimethyl 2-(2,2-dimethyl-6-oxooxan-4-yl)propanedioate
CID 228443
Ethyl 2,5,5-trimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate
CID 3115868
Ethyl 2,5-dimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate
CID 3115869
Ethyl 5,5-dimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate
CID 3630697
[4-(5-Oxooxolan-2-yl)oxan-4-yl] 2-methylbutanoate
CID 57554212

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-methyl-2-oxooxan-3-yl]methanolate?
The IUPAC name of [(3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-methyl-2-oxooxan-3-yl]methanolate (CID 135037081) is [(3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-methyl-2-oxooxan-3-yl]methanolate.
What is the SMILES notation for [(3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-methyl-2-oxooxan-3-yl]methanolate?
The canonical SMILES for [(3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-methyl-2-oxooxan-3-yl]methanolate is CC(=O)OC[C@H]1OC(=O)[C@@H](C[O-])[C@@H](C)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-methyl-2-oxooxan-3-yl]methanolate?
The InChIKey is AMYFDFTWDQFLKJ-RDXMDHJPSA-N. The full InChI is InChI=1S/C12H17O7/c1-6-9(4-13)12(16)19-10(5-17-7(2)14)11(6)18-8(3)15/h6,9-11H,4-5H2,1-3H3/q-1/t6-,9+,10-,11+/m1/s1.
What are the key properties of [(3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-methyl-2-oxooxan-3-yl]methanolate?
[(3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-methyl-2-oxooxan-3-yl]methanolate has a molecular weight of 273.26 g/mol, XLogP of -0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-methyl-2-oxooxan-3-yl]methanolate is sourced from PubChem (CID 135037081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).