methyl (4S)-5-acetyloxy-6-hydroxy-3,4-dimethyloxane-2-carboxylate

C11H18O6 — CID 170206334

IUPACmethyl (4S)-5-acetyloxy-6-hydroxy-3,4-dimethyloxane-2-carboxylate
SMILESCOC(=O)C1OC(O)C(OC(C)=O)[C@@H](C)C1C
InChIInChI=1S/C11H18O6/c1-5-6(2)9(16-7(3)12)11(14)17-8(5)10(13)15-4/h5-6,8-9,11,14H,1-4H3/t5?,6-,8?,9?,11?/m0/s1
InChIKeySRIDJFUYBXRXQC-XKIJMJFKSA-N
MW246.26 g/mol
LogP0.08
Rot. Bonds2

About methyl (4S)-5-acetyloxy-6-hydroxy-3,4-dimethyloxane-2-carboxylate

methyl (4S)-5-acetyloxy-6-hydroxy-3,4-dimethyloxane-2-carboxylate (PubChem CID 170206334) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is methyl (4S)-5-acetyloxy-6-hydroxy-3,4-dimethyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-5-acetyloxy-6-hydroxy-3,4-dimethyloxane-2-carboxylate
PubChem CID170206334
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Namemethyl (4S)-5-acetyloxy-6-hydroxy-3,4-dimethyloxane-2-carboxylate
SMILESCOC(=O)C1OC(O)C(OC(C)=O)[C@@H](C)C1C
InChIInChI=1S/C11H18O6/c1-5-6(2)9(16-7(3)12)11(14)17-8(5)10(13)15-4/h5-6,8-9,11,14H,1-4H3/t5?,6-,8?,9?,11?/m0/s1
InChIKeySRIDJFUYBXRXQC-XKIJMJFKSA-N
XLogP0.08
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3,4,5-triacetyloxy-6-hydroxyoxane-2-carboxylate
CID 14077890
methyl (2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-hydroxyoxane-2-carboxylate
CID 26470996
methyl (2S,3S,4S,5R)-5-acetyloxy-6-bromo-3,4-dimethyloxane-2-carboxylate
CID 167624729
methyl (2S,5S)-3,4,5-triacetyloxyoxolane-2-carboxylate
CID 131700717
methyl (3R,4S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 58510006
[(2S,3S,4R,5R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 10979133
[(3S,4S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 71121686
[(3S,4S,6S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 91104690
[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 71486314
[(3S,6R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 129095023
CID 174083964
CID 174083964
methyl (2S)-3,4,5-triacetyloxy-6-bromooxane-2-carboxylate
CID 129175447

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-5-acetyloxy-6-hydroxy-3,4-dimethyloxane-2-carboxylate?
The IUPAC name of methyl (4S)-5-acetyloxy-6-hydroxy-3,4-dimethyloxane-2-carboxylate (CID 170206334) is methyl (4S)-5-acetyloxy-6-hydroxy-3,4-dimethyloxane-2-carboxylate.
What is the SMILES notation for methyl (4S)-5-acetyloxy-6-hydroxy-3,4-dimethyloxane-2-carboxylate?
The canonical SMILES for methyl (4S)-5-acetyloxy-6-hydroxy-3,4-dimethyloxane-2-carboxylate is COC(=O)C1OC(O)C(OC(C)=O)[C@@H](C)C1C.
What is the InChIKey of methyl (4S)-5-acetyloxy-6-hydroxy-3,4-dimethyloxane-2-carboxylate?
The InChIKey is SRIDJFUYBXRXQC-XKIJMJFKSA-N. The full InChI is InChI=1S/C11H18O6/c1-5-6(2)9(16-7(3)12)11(14)17-8(5)10(13)15-4/h5-6,8-9,11,14H,1-4H3/t5?,6-,8?,9?,11?/m0/s1.
What are the key properties of methyl (4S)-5-acetyloxy-6-hydroxy-3,4-dimethyloxane-2-carboxylate?
methyl (4S)-5-acetyloxy-6-hydroxy-3,4-dimethyloxane-2-carboxylate has a molecular weight of 246.26 g/mol, XLogP of 0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-5-acetyloxy-6-hydroxy-3,4-dimethyloxane-2-carboxylate is sourced from PubChem (CID 170206334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).