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

C11H20O5 — CID 54008038

IUPACmethyl (3S)-4,5-dimethoxy-3,6-dimethyloxane-2-carboxylate
SMILESCOC(=O)C1OC(C)C(OC)C(OC)[C@@H]1C
InChIInChI=1S/C11H20O5/c1-6-8(13-3)10(14-4)7(2)16-9(6)11(12)15-5/h6-10H,1-5H3/t6-,7?,8?,9?,10?/m0/s1
InChIKeyAAFMBOQCWNYQBN-FGPZPYONSA-N
MW232.28 g/mol
LogP0.61
Rot. Bonds3

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

methyl (3S)-4,5-dimethoxy-3,6-dimethyloxane-2-carboxylate (PubChem CID 54008038) has the molecular formula C11H20O5 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl (3S)-4,5-dimethoxy-3,6-dimethyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-4,5-dimethoxy-3,6-dimethyloxane-2-carboxylate
PubChem CID54008038
Molecular FormulaC11H20O5
Molecular Weight232.28 g/mol
Exact Mass232.13
IUPAC Namemethyl (3S)-4,5-dimethoxy-3,6-dimethyloxane-2-carboxylate
SMILESCOC(=O)C1OC(C)C(OC)C(OC)[C@@H]1C
InChIInChI=1S/C11H20O5/c1-6-8(13-3)10(14-4)7(2)16-9(6)11(12)15-5/h6-10H,1-5H3/t6-,7?,8?,9?,10?/m0/s1
InChIKeyAAFMBOQCWNYQBN-FGPZPYONSA-N
XLogP0.61
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Liguhodgcins B
CID 60154790
methyl (2S,4S,5R)-5-acetyloxy-2-[(1R)-1-methoxyethyl]-4,5-dimethyl-6-oxooxane-2-carboxylate
CID 163023815
2-Ethoxy-2-(oxan-3-yl)acetic acid
CID 116769100
Methyl 4-acetyloxy-2,3-difluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
CID 91193405
Methyl 5-acetyloxy-6-fluoro-3,4-dimethyloxane-2-carboxylate
CID 122607477
methyl (4S)-1,5,7-triacetyloxy-4-fluoro-3-oxabicyclo[4.1.0]heptane-2-carboxylate
CID 164025743
Methyl 3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-carboxylate
CID 12775389
methyl (2R,4S)-4-methoxy-4-[(2S,3S,5R)-3-methoxy-5-methyl-6-oxooxan-2-yl]-2-methylbutanoate
CID 134878102
Methyl 5-acetyloxy-2-(1-methoxyethyl)-4,5-dimethyl-6-oxooxane-2-carboxylate
CID 163023814
Ethyl 5-ethyl-5-methyl-1,6-dioxaspiro[2.5]octane-2-carboxylate
CID 3115867
2,4,5,6,7-Pentamethoxyheptanoic acid, methyl ester
CID 582206
methyl (2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-carboxylate
CID 12775391

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4,5-dimethoxy-3,6-dimethyloxane-2-carboxylate?
The IUPAC name of methyl (3S)-4,5-dimethoxy-3,6-dimethyloxane-2-carboxylate (CID 54008038) is methyl (3S)-4,5-dimethoxy-3,6-dimethyloxane-2-carboxylate.
What is the SMILES notation for methyl (3S)-4,5-dimethoxy-3,6-dimethyloxane-2-carboxylate?
The canonical SMILES for methyl (3S)-4,5-dimethoxy-3,6-dimethyloxane-2-carboxylate is COC(=O)C1OC(C)C(OC)C(OC)[C@@H]1C.
What is the InChIKey of methyl (3S)-4,5-dimethoxy-3,6-dimethyloxane-2-carboxylate?
The InChIKey is AAFMBOQCWNYQBN-FGPZPYONSA-N. The full InChI is InChI=1S/C11H20O5/c1-6-8(13-3)10(14-4)7(2)16-9(6)11(12)15-5/h6-10H,1-5H3/t6-,7?,8?,9?,10?/m0/s1.
What are the key properties of methyl (3S)-4,5-dimethoxy-3,6-dimethyloxane-2-carboxylate?
methyl (3S)-4,5-dimethoxy-3,6-dimethyloxane-2-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4,5-dimethoxy-3,6-dimethyloxane-2-carboxylate is sourced from PubChem (CID 54008038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).