2,2-dimethylpropyl (3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-3-carboxylate

C12H22O8 — CID 173356154

IUPAC2,2-dimethylpropyl (3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-3-carboxylate
SMILESCC(C)(C)COC(=O)[C@]1(O)C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H22O8/c1-11(2,3)5-19-9(16)12(18)8(15)7(14)6(4-13)20-10(12)17/h6-8,10,13-15,17-18H,4-5H2,1-3H3/t6-,7-,8+,10?,12+/m1/s1
InChIKeyLCMBXJJYPQXRPA-RNLCUJTHSA-N
MW294.30 g/mol
LogP-2.26
Rot. Bonds3

About 2,2-dimethylpropyl (3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-3-carboxylate

2,2-dimethylpropyl (3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-3-carboxylate (PubChem CID 173356154) has the molecular formula C12H22O8 and a molecular weight of 294.30 g/mol. Its IUPAC name is 2,2-dimethylpropyl (3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-3-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl (3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-3-carboxylate
PubChem CID173356154
Molecular FormulaC12H22O8
Molecular Weight294.30 g/mol
Exact Mass294.13
IUPAC Name2,2-dimethylpropyl (3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-3-carboxylate
SMILESCC(C)(C)COC(=O)[C@]1(O)C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H22O8/c1-11(2,3)5-19-9(16)12(18)8(15)7(14)6(4-13)20-10(12)17/h6-8,10,13-15,17-18H,4-5H2,1-3H3/t6-,7-,8+,10?,12+/m1/s1
InChIKeyLCMBXJJYPQXRPA-RNLCUJTHSA-N
XLogP-2.26
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 5-2.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2,2-dimethylpropyl (3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-3-carboxylate with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-3-fluoro-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 118961526
6-(hydroxymethyl)oxane-2,3,3,4,5-pentol
CID 22286958
(2S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,3,4,5-pentol
CID 101196422
N-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 56606853
N-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 18659288
1-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]octadeca-9,12-dien-1-one
CID 91396387
ethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 59036373
(3S,4R,5R,6S)-6-(hydroxymethyl)-3-(methylamino)oxane-2,3,4,5-tetrol
CID 176884296
3-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]butanoic acid
CID 155796830
(3R,4S,5S,6R)-3-(2-aminoethyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 91278110
(2S,4S,5S)-2-(2,2-dimethylpropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 160852140
(3R,4S,5R,6R)-3-azido-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 175255242

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-3-carboxylate?
The IUPAC name of 2,2-dimethylpropyl (3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-3-carboxylate (CID 173356154) is 2,2-dimethylpropyl (3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-3-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl (3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-3-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl (3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-3-carboxylate is CC(C)(C)COC(=O)[C@]1(O)C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of 2,2-dimethylpropyl (3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-3-carboxylate?
The InChIKey is LCMBXJJYPQXRPA-RNLCUJTHSA-N. The full InChI is InChI=1S/C12H22O8/c1-11(2,3)5-19-9(16)12(18)8(15)7(14)6(4-13)20-10(12)17/h6-8,10,13-15,17-18H,4-5H2,1-3H3/t6-,7-,8+,10?,12+/m1/s1.
What are the key properties of 2,2-dimethylpropyl (3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-3-carboxylate?
2,2-dimethylpropyl (3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-3-carboxylate has a molecular weight of 294.30 g/mol, XLogP of -2.26, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl (3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-3-carboxylate is sourced from PubChem (CID 173356154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).