methyl (2S,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate

C11H20O6 — CID 59078242

IUPACmethyl (2S,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H20O6/c1-11(2,3)9-7(14)5(12)6(13)8(17-9)10(15)16-4/h5-9,12-14H,1-4H3/t5-,6-,7+,8-,9+/m0/s1
InChIKeyRGQCMUFBAXLTNG-VRGHQRLXSA-N
MW248.27 g/mol
LogP-0.94
Rot. Bonds1

About methyl (2S,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate

methyl (2S,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 59078242) has the molecular formula C11H20O6 and a molecular weight of 248.27 g/mol. Its IUPAC name is methyl (2S,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID59078242
Molecular FormulaC11H20O6
Molecular Weight248.27 g/mol
Exact Mass248.13
IUPAC Namemethyl (2S,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H20O6/c1-11(2,3)9-7(14)5(12)6(13)8(17-9)10(15)16-4/h5-9,12-14H,1-4H3/t5-,6-,7+,8-,9+/m0/s1
InChIKeyRGQCMUFBAXLTNG-VRGHQRLXSA-N
XLogP-0.94
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (2S,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4S,5R,6R)-5-acetyl-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 25162920
3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-carboxylic acid methyl ester
CID 12775384
methyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 44354636
3,6-bis(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]-1,4-dioxane-2,5-dione
CID 129628330
methyl (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 12775385
(S)-3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-carboxylic acid methyl ester
CID 44335252
(R)-3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-carboxylic acid methyl ester
CID 44335506
methyl (3S,5S)-5-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoate
CID 162954139
Scleroketide B
CID 170990578
Glucopyranosyl-arabinonic acid
CID 21099559
2,3-dihydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid
CID 66748198
Galactosylgluconic acid
CID 66793908

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate (CID 59078242) is methyl (2S,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of methyl (2S,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is RGQCMUFBAXLTNG-VRGHQRLXSA-N. The full InChI is InChI=1S/C11H20O6/c1-11(2,3)9-7(14)5(12)6(13)8(17-9)10(15)16-4/h5-9,12-14H,1-4H3/t5-,6-,7+,8-,9+/m0/s1.
What are the key properties of methyl (2S,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate?
methyl (2S,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 248.27 g/mol, XLogP of -0.94, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 59078242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).