(2R,3S,4S)-3-hydroxy-2,3,4-trimethyl-5-oxooxolane-2-carboxylic acid

C8H12O5 — CID 162933705

IUPAC(2R,3S,4S)-3-hydroxy-2,3,4-trimethyl-5-oxooxolane-2-carboxylic acid
SMILESC[C@@H]1C(=O)O[C@@](C)(C(=O)O)[C@@]1(C)O
InChIInChI=1S/C8H12O5/c1-4-5(9)13-8(3,6(10)11)7(4,2)12/h4,12H,1-3H3,(H,10,11)/t4-,7+,8+/m1/s1
InChIKeyYTEPYGBARSCSMX-WDZBIPAOSA-N
MW188.18 g/mol
LogP-0.23
Rot. Bonds1

About (2R,3S,4S)-3-hydroxy-2,3,4-trimethyl-5-oxooxolane-2-carboxylic acid

(2R,3S,4S)-3-hydroxy-2,3,4-trimethyl-5-oxooxolane-2-carboxylic acid (PubChem CID 162933705) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is (2R,3S,4S)-3-hydroxy-2,3,4-trimethyl-5-oxooxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4S)-3-hydroxy-2,3,4-trimethyl-5-oxooxolane-2-carboxylic acid
PubChem CID162933705
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name(2R,3S,4S)-3-hydroxy-2,3,4-trimethyl-5-oxooxolane-2-carboxylic acid
SMILESC[C@@H]1C(=O)O[C@@](C)(C(=O)O)[C@@]1(C)O
InChIInChI=1S/C8H12O5/c1-4-5(9)13-8(3,6(10)11)7(4,2)12/h4,12H,1-3H3,(H,10,11)/t4-,7+,8+/m1/s1
InChIKeyYTEPYGBARSCSMX-WDZBIPAOSA-N
XLogP-0.23
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dimethyl-5-oxo-1,3-oxathiolane-2-carboxylic acid
CID 23262139
CID 139211739
CID 139211739
(3S)-2,2-dimethyl-4-oxooxetane-3-carboxylic acid
CID 2314551
(3R,4S)-4-hydroxy-3,4-dimethyloxolan-2-one
CID 10820550
trans-(2R,3R)-3-hydroxy-2,3,4,4-tetramethylcyclohexan-1-one
CID 130993027
4,4-diethyl-3-methyloxetan-2-one
CID 10997137
2-hydroxy-4-oxo-1,3-dioxetane-2-carboxylic acid
CID 140991013
(1S)-2,6,6-trimethyl-3-oxobicyclo[3.1.1]heptane-1-carboxylic acid
CID 141018820
3-methyl-4,4-bis(trifluoromethyl)oxetan-2-one
CID 102249108
(3S,4S,5S)-3-chloro-5-(chloromethyl)-4-hydroxy-4,5-dimethyloxolan-2-one
CID 131014501
(3R,4S)-4-cyclohexyl-3,4-dimethyloxetan-2-one
CID 88528296
6-acetyl-2,7,9-trihydroxy-2-methyl-4-oxo-8-prop-1-en-2-yl-5-oxatricyclo[4.3.0.03,7]nonane-9-carboxylic acid
CID 139499898

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-3-hydroxy-2,3,4-trimethyl-5-oxooxolane-2-carboxylic acid?
The IUPAC name of (2R,3S,4S)-3-hydroxy-2,3,4-trimethyl-5-oxooxolane-2-carboxylic acid (CID 162933705) is (2R,3S,4S)-3-hydroxy-2,3,4-trimethyl-5-oxooxolane-2-carboxylic acid.
What is the SMILES notation for (2R,3S,4S)-3-hydroxy-2,3,4-trimethyl-5-oxooxolane-2-carboxylic acid?
The canonical SMILES for (2R,3S,4S)-3-hydroxy-2,3,4-trimethyl-5-oxooxolane-2-carboxylic acid is C[C@@H]1C(=O)O[C@@](C)(C(=O)O)[C@@]1(C)O.
What is the InChIKey of (2R,3S,4S)-3-hydroxy-2,3,4-trimethyl-5-oxooxolane-2-carboxylic acid?
The InChIKey is YTEPYGBARSCSMX-WDZBIPAOSA-N. The full InChI is InChI=1S/C8H12O5/c1-4-5(9)13-8(3,6(10)11)7(4,2)12/h4,12H,1-3H3,(H,10,11)/t4-,7+,8+/m1/s1.
What are the key properties of (2R,3S,4S)-3-hydroxy-2,3,4-trimethyl-5-oxooxolane-2-carboxylic acid?
(2R,3S,4S)-3-hydroxy-2,3,4-trimethyl-5-oxooxolane-2-carboxylic acid has a molecular weight of 188.18 g/mol, XLogP of -0.23, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-3-hydroxy-2,3,4-trimethyl-5-oxooxolane-2-carboxylic acid is sourced from PubChem (CID 162933705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).