(2R)-2-(2-methylpropyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid

C14H24O10 — CID 10521921

IUPAC(2R)-2-(2-methylpropyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid
SMILESCC(C)C[C@](CC(=O)O)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O
InChIInChI=1S/C14H24O10/c1-6(2)3-14(13(21)22,4-8(16)17)24-12-11(20)10(19)9(18)7(5-15)23-12/h6-7,9-12,15,18-20H,3-5H2,1-2H3,(H,16,17)(H,21,22)/t7-,9-,10+,11-,12+,14-/m1/s1
InChIKeyRLSITCAUHUNHRO-BGWRNRDFSA-N
MW352.34 g/mol
LogP-1.85
Rot. Bonds8

About (2R)-2-(2-methylpropyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid

(2R)-2-(2-methylpropyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid (PubChem CID 10521921) has the molecular formula C14H24O10 and a molecular weight of 352.34 g/mol. Its IUPAC name is (2R)-2-(2-methylpropyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid.

Molecular Properties

Compound Name(2R)-2-(2-methylpropyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid
PubChem CID10521921
Molecular FormulaC14H24O10
Molecular Weight352.34 g/mol
Exact Mass352.14
IUPAC Name(2R)-2-(2-methylpropyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid
SMILESCC(C)C[C@](CC(=O)O)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O
InChIInChI=1S/C14H24O10/c1-6(2)3-14(13(21)22,4-8(16)17)24-12-11(20)10(19)9(18)7(5-15)23-12/h6-7,9-12,15,18-20H,3-5H2,1-2H3,(H,16,17)(H,21,22)/t7-,9-,10+,11-,12+,14-/m1/s1
InChIKeyRLSITCAUHUNHRO-BGWRNRDFSA-N
XLogP-1.85
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.34
LogP ≤ 5-1.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-methylpropyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid?
The IUPAC name of (2R)-2-(2-methylpropyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid (CID 10521921) is (2R)-2-(2-methylpropyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid.
What is the SMILES notation for (2R)-2-(2-methylpropyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid?
The canonical SMILES for (2R)-2-(2-methylpropyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid is CC(C)C[C@](CC(=O)O)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O.
What is the InChIKey of (2R)-2-(2-methylpropyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid?
The InChIKey is RLSITCAUHUNHRO-BGWRNRDFSA-N. The full InChI is InChI=1S/C14H24O10/c1-6(2)3-14(13(21)22,4-8(16)17)24-12-11(20)10(19)9(18)7(5-15)23-12/h6-7,9-12,15,18-20H,3-5H2,1-2H3,(H,16,17)(H,21,22)/t7-,9-,10+,11-,12+,14-/m1/s1.
What are the key properties of (2R)-2-(2-methylpropyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid?
(2R)-2-(2-methylpropyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid has a molecular weight of 352.34 g/mol, XLogP of -1.85, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-methylpropyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid is sourced from PubChem (CID 10521921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).