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

C12H22O10 — CID 22884217

IUPAC(2R,3S,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]pentan-1-one
SMILESC[C@]1(O)[C@H](O)[C@@H](O)C(C(=O)[C@H](O)[C@@H](O)[C@H](O)CO)O[C@@H]1CO
InChIInChI=1S/C12H22O10/c1-12(21)5(3-14)22-10(9(19)11(12)20)8(18)7(17)6(16)4(15)2-13/h4-7,9-11,13-17,19-21H,2-3H2,1H3/t4-,5-,6+,7-,9+,10?,11-,12-/m1/s1
InChIKeyTWWWOCFXSHNXJC-IUFWWVDASA-N
MW326.30 g/mol
LogP-5.14
Rot. Bonds6

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

(2R,3S,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]pentan-1-one (PubChem CID 22884217) has the molecular formula C12H22O10 and a molecular weight of 326.30 g/mol. Its IUPAC name is (2R,3S,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]pentan-1-one.

Molecular Properties

Compound Name(2R,3S,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]pentan-1-one
PubChem CID22884217
Molecular FormulaC12H22O10
Molecular Weight326.30 g/mol
Exact Mass326.12
IUPAC Name(2R,3S,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]pentan-1-one
SMILESC[C@]1(O)[C@H](O)[C@@H](O)C(C(=O)[C@H](O)[C@@H](O)[C@H](O)CO)O[C@@H]1CO
InChIInChI=1S/C12H22O10/c1-12(21)5(3-14)22-10(9(19)11(12)20)8(18)7(17)6(16)4(15)2-13/h4-7,9-11,13-17,19-21H,2-3H2,1H3/t4-,5-,6+,7-,9+,10?,11-,12-/m1/s1
InChIKeyTWWWOCFXSHNXJC-IUFWWVDASA-N
XLogP-5.14
TPSA188.14 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.30
LogP ≤ 5-5.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]pentan-1-one?
The IUPAC name of (2R,3S,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]pentan-1-one (CID 22884217) is (2R,3S,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]pentan-1-one.
What is the SMILES notation for (2R,3S,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]pentan-1-one?
The canonical SMILES for (2R,3S,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]pentan-1-one is C[C@]1(O)[C@H](O)[C@@H](O)C(C(=O)[C@H](O)[C@@H](O)[C@H](O)CO)O[C@@H]1CO.
What is the InChIKey of (2R,3S,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]pentan-1-one?
The InChIKey is TWWWOCFXSHNXJC-IUFWWVDASA-N. The full InChI is InChI=1S/C12H22O10/c1-12(21)5(3-14)22-10(9(19)11(12)20)8(18)7(17)6(16)4(15)2-13/h4-7,9-11,13-17,19-21H,2-3H2,1H3/t4-,5-,6+,7-,9+,10?,11-,12-/m1/s1.
What are the key properties of (2R,3S,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]pentan-1-one?
(2R,3S,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]pentan-1-one has a molecular weight of 326.30 g/mol, XLogP of -5.14, 6 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]pentan-1-one is sourced from PubChem (CID 22884217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).