(2S,3R,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentan-1-one

C11H20O10 — CID 20753377

IUPAC(2S,3R,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentan-1-one
SMILESO=C(C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C11H20O10/c12-1-3(14)5(15)7(17)9(19)11-10(20)8(18)6(16)4(2-13)21-11/h3-8,10-18,20H,1-2H2/t3-,4-,5-,6+,7+,8+,10-,11?/m1/s1
InChIKeyXGEJOTVKROWVLG-JKUJSYJASA-N
MW312.27 g/mol
LogP-5.53
Rot. Bonds6

About (2S,3R,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentan-1-one

(2S,3R,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentan-1-one (PubChem CID 20753377) has the molecular formula C11H20O10 and a molecular weight of 312.27 g/mol. Its IUPAC name is (2S,3R,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentan-1-one.

Molecular Properties

Compound Name(2S,3R,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentan-1-one
PubChem CID20753377
Molecular FormulaC11H20O10
Molecular Weight312.27 g/mol
Exact Mass312.11
IUPAC Name(2S,3R,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentan-1-one
SMILESO=C(C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C11H20O10/c12-1-3(14)5(15)7(17)9(19)11-10(20)8(18)6(16)4(2-13)21-11/h3-8,10-18,20H,1-2H2/t3-,4-,5-,6+,7+,8+,10-,11?/m1/s1
InChIKeyXGEJOTVKROWVLG-JKUJSYJASA-N
XLogP-5.53
TPSA188.14 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.27
LogP ≤ 5-5.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentan-1-one?
The IUPAC name of (2S,3R,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentan-1-one (CID 20753377) is (2S,3R,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentan-1-one.
What is the SMILES notation for (2S,3R,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentan-1-one?
The canonical SMILES for (2S,3R,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentan-1-one is O=C(C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2S,3R,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentan-1-one?
The InChIKey is XGEJOTVKROWVLG-JKUJSYJASA-N. The full InChI is InChI=1S/C11H20O10/c12-1-3(14)5(15)7(17)9(19)11-10(20)8(18)6(16)4(2-13)21-11/h3-8,10-18,20H,1-2H2/t3-,4-,5-,6+,7+,8+,10-,11?/m1/s1.
What are the key properties of (2S,3R,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentan-1-one?
(2S,3R,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentan-1-one has a molecular weight of 312.27 g/mol, XLogP of -5.53, 6 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentan-1-one is sourced from PubChem (CID 20753377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).