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

C11H20O10 — CID 54265525

IUPAC(2S,4S)-1,2,4,5-tetrahydroxy-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentan-3-one
SMILESO=C([C@@H](O)CO)[C@](O)(CO)C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H20O10/c12-1-4(15)9(19)11(20,3-14)10-8(18)7(17)6(16)5(2-13)21-10/h4-8,10,12-18,20H,1-3H2/t4-,5+,6-,7-,8+,10?,11+/m0/s1
InChIKeyRGMJLKQLYMLTHA-JNRKRRPVSA-N
MW312.27 g/mol
LogP-5.53
Rot. Bonds6

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

(2S,4S)-1,2,4,5-tetrahydroxy-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentan-3-one (PubChem CID 54265525) has the molecular formula C11H20O10 and a molecular weight of 312.27 g/mol. Its IUPAC name is (2S,4S)-1,2,4,5-tetrahydroxy-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentan-3-one.

Molecular Properties

Compound Name(2S,4S)-1,2,4,5-tetrahydroxy-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentan-3-one
PubChem CID54265525
Molecular FormulaC11H20O10
Molecular Weight312.27 g/mol
Exact Mass312.11
IUPAC Name(2S,4S)-1,2,4,5-tetrahydroxy-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentan-3-one
SMILESO=C([C@@H](O)CO)[C@](O)(CO)C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H20O10/c12-1-4(15)9(19)11(20,3-14)10-8(18)7(17)6(16)5(2-13)21-10/h4-8,10,12-18,20H,1-3H2/t4-,5+,6-,7-,8+,10?,11+/m0/s1
InChIKeyRGMJLKQLYMLTHA-JNRKRRPVSA-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,4S)-1,2,4,5-tetrahydroxy-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentan-3-one?
The IUPAC name of (2S,4S)-1,2,4,5-tetrahydroxy-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentan-3-one (CID 54265525) is (2S,4S)-1,2,4,5-tetrahydroxy-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentan-3-one.
What is the SMILES notation for (2S,4S)-1,2,4,5-tetrahydroxy-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentan-3-one?
The canonical SMILES for (2S,4S)-1,2,4,5-tetrahydroxy-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentan-3-one is O=C([C@@H](O)CO)[C@](O)(CO)C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,4S)-1,2,4,5-tetrahydroxy-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentan-3-one?
The InChIKey is RGMJLKQLYMLTHA-JNRKRRPVSA-N. The full InChI is InChI=1S/C11H20O10/c12-1-4(15)9(19)11(20,3-14)10-8(18)7(17)6(16)5(2-13)21-10/h4-8,10,12-18,20H,1-3H2/t4-,5+,6-,7-,8+,10?,11+/m0/s1.
What are the key properties of (2S,4S)-1,2,4,5-tetrahydroxy-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentan-3-one?
(2S,4S)-1,2,4,5-tetrahydroxy-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentan-3-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,4S)-1,2,4,5-tetrahydroxy-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentan-3-one is sourced from PubChem (CID 54265525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).