(3R,4S,6R)-6-butan-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C10H18O7 — CID 163904294

IUPAC(3R,4S,6R)-6-butan-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCC(C)O[C@@H]1OC(C(=O)O)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C10H18O7/c1-3-4(2)16-10-7(13)5(11)6(12)8(17-10)9(14)15/h4-8,10-13H,3H2,1-2H3,(H,14,15)/t4?,5-,6+,7?,8?,10+/m0/s1
InChIKeyMPFJXPCYGXPHAQ-LQTWQULGSA-N
MW250.25 g/mol
LogP-1.31
Rot. Bonds4

About (3R,4S,6R)-6-butan-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(3R,4S,6R)-6-butan-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 163904294) has the molecular formula C10H18O7 and a molecular weight of 250.25 g/mol. Its IUPAC name is (3R,4S,6R)-6-butan-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3R,4S,6R)-6-butan-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID163904294
Molecular FormulaC10H18O7
Molecular Weight250.25 g/mol
Exact Mass250.11
IUPAC Name(3R,4S,6R)-6-butan-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCC(C)O[C@@H]1OC(C(=O)O)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C10H18O7/c1-3-4(2)16-10-7(13)5(11)6(12)8(17-10)9(14)15/h4-8,10-13H,3H2,1-2H3,(H,14,15)/t4?,5-,6+,7?,8?,10+/m0/s1
InChIKeyMPFJXPCYGXPHAQ-LQTWQULGSA-N
XLogP-1.31
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-1.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,5S,6R)-6-butan-2-yloxy-3,4,5-trihydroxyoxane-2-carboxamide
CID 163647847
(3S,4S,6S)-6-(1-carboxypropan-2-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163580431
(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-pentan-3-yloxyoxane-2-carboxylic acid
CID 170209447
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-oxohexan-2-yloxy)oxane-2-carboxylic acid
CID 101011011
6-(2,4-dimethylpentan-3-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162993704
(2S,3S,4S,5R,6R)-6-[(2R)-5-carbamoyloxy-4-(carbamoyloxymethyl)-4-methylpentan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162991731
(3S,5S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163770117
(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-6-[(2S)-butan-2-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 101103271
(2R,4S,5R)-2-butan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163679264
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propanoyloxyoxane-2-carboxylic acid
CID 163847394
(2R,3R,5S)-2-butan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163580885
(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid
CID 16744772

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-6-butan-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (3R,4S,6R)-6-butan-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 163904294) is (3R,4S,6R)-6-butan-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (3R,4S,6R)-6-butan-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (3R,4S,6R)-6-butan-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CCC(C)O[C@@H]1OC(C(=O)O)[C@H](O)[C@H](O)C1O.
What is the InChIKey of (3R,4S,6R)-6-butan-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is MPFJXPCYGXPHAQ-LQTWQULGSA-N. The full InChI is InChI=1S/C10H18O7/c1-3-4(2)16-10-7(13)5(11)6(12)8(17-10)9(14)15/h4-8,10-13H,3H2,1-2H3,(H,14,15)/t4?,5-,6+,7?,8?,10+/m0/s1.
What are the key properties of (3R,4S,6R)-6-butan-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(3R,4S,6R)-6-butan-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 250.25 g/mol, XLogP of -1.31, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-6-butan-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 163904294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).