(2R,3S,4S,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,3,4,5-tetrahydroxyoxane-2-carboxylic acid

C8H14O9 — CID 25113109

IUPAC(2R,3S,4S,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,3,4,5-tetrahydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@]1(O)O[C@H]([C@H](O)CO)[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C8H14O9/c9-1-2(10)5-3(11)4(12)6(13)8(16,17-5)7(14)15/h2-6,9-13,16H,1H2,(H,14,15)/t2-,3-,4+,5-,6+,8-/m1/s1
InChIKeyGQQWVQCNFJXTNV-CXERMUKYSA-N
MW254.19 g/mol
LogP-4.41
Rot. Bonds3

About (2R,3S,4S,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,3,4,5-tetrahydroxyoxane-2-carboxylic acid

(2R,3S,4S,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,3,4,5-tetrahydroxyoxane-2-carboxylic acid (PubChem CID 25113109) has the molecular formula C8H14O9 and a molecular weight of 254.19 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,3,4,5-tetrahydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,3,4,5-tetrahydroxyoxane-2-carboxylic acid
PubChem CID25113109
Molecular FormulaC8H14O9
Molecular Weight254.19 g/mol
Exact Mass254.06
IUPAC Name(2R,3S,4S,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,3,4,5-tetrahydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@]1(O)O[C@H]([C@H](O)CO)[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C8H14O9/c9-1-2(10)5-3(11)4(12)6(13)8(16,17-5)7(14)15/h2-6,9-13,16H,1H2,(H,14,15)/t2-,3-,4+,5-,6+,8-/m1/s1
InChIKeyGQQWVQCNFJXTNV-CXERMUKYSA-N
XLogP-4.41
TPSA167.91 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.19
LogP ≤ 5-4.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,3,4,5-tetrahydroxyoxane-2-carboxylic acid?
The IUPAC name of (2R,3S,4S,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,3,4,5-tetrahydroxyoxane-2-carboxylic acid (CID 25113109) is (2R,3S,4S,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,3,4,5-tetrahydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,3S,4S,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,3,4,5-tetrahydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,3S,4S,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,3,4,5-tetrahydroxyoxane-2-carboxylic acid is O=C(O)[C@]1(O)O[C@H]([C@H](O)CO)[C@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,3,4,5-tetrahydroxyoxane-2-carboxylic acid?
The InChIKey is GQQWVQCNFJXTNV-CXERMUKYSA-N. The full InChI is InChI=1S/C8H14O9/c9-1-2(10)5-3(11)4(12)6(13)8(16,17-5)7(14)15/h2-6,9-13,16H,1H2,(H,14,15)/t2-,3-,4+,5-,6+,8-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,3,4,5-tetrahydroxyoxane-2-carboxylic acid?
(2R,3S,4S,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,3,4,5-tetrahydroxyoxane-2-carboxylic acid has a molecular weight of 254.19 g/mol, XLogP of -4.41, 3 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,3,4,5-tetrahydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 25113109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).