(3R,4S,5R)-2-(2-deuteriopropan-2-yl)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol

C9H18O6 — CID 141333861

IUPAC(3R,4S,5R)-2-(2-deuteriopropan-2-yl)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol
SMILES[2H]C(C)(C)C1(O)O[C@H]([C@H](O)CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H18O6/c1-4(2)9(14)8(13)6(12)7(15-9)5(11)3-10/h4-8,10-14H,3H2,1-2H3/t5-,6-,7-,8-,9?/m1/s1/i4D
InChIKeyDXGBEZUOXUPXEL-NDGSDTOJSA-N
MW223.24 g/mol
LogP-2.20
Rot. Bonds3

About (3R,4S,5R)-2-(2-deuteriopropan-2-yl)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol

(3R,4S,5R)-2-(2-deuteriopropan-2-yl)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol (PubChem CID 141333861) has the molecular formula C9H18O6 and a molecular weight of 223.24 g/mol. Its IUPAC name is (3R,4S,5R)-2-(2-deuteriopropan-2-yl)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol.

Molecular Properties

Compound Name(3R,4S,5R)-2-(2-deuteriopropan-2-yl)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol
PubChem CID141333861
Molecular FormulaC9H18O6
Molecular Weight223.24 g/mol
Exact Mass223.12
IUPAC Name(3R,4S,5R)-2-(2-deuteriopropan-2-yl)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol
SMILES[2H]C(C)(C)C1(O)O[C@H]([C@H](O)CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H18O6/c1-4(2)9(14)8(13)6(12)7(15-9)5(11)3-10/h4-8,10-14H,3H2,1-2H3/t5-,6-,7-,8-,9?/m1/s1/i4D
InChIKeyDXGBEZUOXUPXEL-NDGSDTOJSA-N
XLogP-2.20
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 5-2.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4S,5S)-2-decyl-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol
CID 57025902
(3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolane-2-sulfonic acid
CID 166033888
(2S,3S,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2-[(2R,3S,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxyoxolane-2,3,4-triol
CID 123286402
(1R)-1-[(4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 6541365
(1S)-1-[(4R,5R)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 688134
(2R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,3,4-tetrol
CID 130917800
[(3S,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]-phenylmethanone
CID 143025956
(1R)-1-[(4R,5R)-5-[(2R)-1-hydroxypropan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 142063838
1-(3-hydroxy-4-methyloxolan-2-yl)ethane-1,2-diol
CID 22967114
(2R,4R)-6-(1,2-dihydroxyethyl)-2,4,5-trihydroxyoxane-2-carboxylic acid
CID 174067243
(4R,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid
CID 155539835
(2S,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-2-methyloxane-2,3,4,5-tetrol
CID 140632524

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-(2-deuteriopropan-2-yl)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol?
The IUPAC name of (3R,4S,5R)-2-(2-deuteriopropan-2-yl)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol (CID 141333861) is (3R,4S,5R)-2-(2-deuteriopropan-2-yl)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol.
What is the SMILES notation for (3R,4S,5R)-2-(2-deuteriopropan-2-yl)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol?
The canonical SMILES for (3R,4S,5R)-2-(2-deuteriopropan-2-yl)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol is [2H]C(C)(C)C1(O)O[C@H]([C@H](O)CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5R)-2-(2-deuteriopropan-2-yl)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol?
The InChIKey is DXGBEZUOXUPXEL-NDGSDTOJSA-N. The full InChI is InChI=1S/C9H18O6/c1-4(2)9(14)8(13)6(12)7(15-9)5(11)3-10/h4-8,10-14H,3H2,1-2H3/t5-,6-,7-,8-,9?/m1/s1/i4D.
What are the key properties of (3R,4S,5R)-2-(2-deuteriopropan-2-yl)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol?
(3R,4S,5R)-2-(2-deuteriopropan-2-yl)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol has a molecular weight of 223.24 g/mol, XLogP of -2.20, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-(2-deuteriopropan-2-yl)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol is sourced from PubChem (CID 141333861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).