(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexan-1-one

C12H22O10 — CID 54235326

IUPAC(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexan-1-one
SMILESC[C@@H]1OC(C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H22O10/c1-3-5(15)7(17)10(20)12(22-3)11(21)9(19)8(18)6(16)4(14)2-13/h3-10,12-20H,2H2,1H3/t3-,4+,5-,6-,7+,8-,9+,10+,12?/m0/s1
InChIKeyQMDPAEWMWMZYOS-SECQBUCTSA-N
MW326.30 g/mol
LogP-5.14
Rot. Bonds6

About (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexan-1-one

(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexan-1-one (PubChem CID 54235326) has the molecular formula C12H22O10 and a molecular weight of 326.30 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexan-1-one.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexan-1-one
PubChem CID54235326
Molecular FormulaC12H22O10
Molecular Weight326.30 g/mol
Exact Mass326.12
IUPAC Name(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexan-1-one
SMILESC[C@@H]1OC(C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H22O10/c1-3-5(15)7(17)10(20)12(22-3)11(21)9(19)8(18)6(16)4(14)2-13/h3-10,12-20H,2H2,1H3/t3-,4+,5-,6-,7+,8-,9+,10+,12?/m0/s1
InChIKeyQMDPAEWMWMZYOS-SECQBUCTSA-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,4S,5R)-2,3,4,5,6-pentahydroxy-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]pentan-1-one
CID 91216486
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxo-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexan-2-yl] acetate
CID 162456893
(2R,3R,4R)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3,4,5-tetrahydroxypentan-1-one
CID 69295078
(2R,3S,4S,5S)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexane-1,2,3,4,6-pentol
CID 91862601
2,3,4-trihydroxy-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butan-1-one
CID 174939812
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-1-one
CID 91124474
bis(cyclohexane-1,2,3,4,5,6-hexol);hexane-1,2,3,4,5,6-hexol
CID 159403758
(2R,3R,4R)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2,3,4,5-tetrahydroxypentan-1-one
CID 142629035
(3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one
CID 122415477
3,4,5,6,7-pentahydroxyheptan-2-one;hydrate
CID 174796405
1-[(3S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone
CID 89099381
3,4,5,6,7,8-hexahydroxyoctan-2-one
CID 88547731

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexan-1-one?
The IUPAC name of (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexan-1-one (CID 54235326) is (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexan-1-one.
What is the SMILES notation for (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexan-1-one?
The canonical SMILES for (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexan-1-one is C[C@@H]1OC(C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexan-1-one?
The InChIKey is QMDPAEWMWMZYOS-SECQBUCTSA-N. The full InChI is InChI=1S/C12H22O10/c1-3-5(15)7(17)10(20)12(22-3)11(21)9(19)8(18)6(16)4(14)2-13/h3-10,12-20H,2H2,1H3/t3-,4+,5-,6-,7+,8-,9+,10+,12?/m0/s1.
What are the key properties of (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexan-1-one?
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexan-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,4S,5R)-2,3,4,5,6-pentahydroxy-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexan-1-one is sourced from PubChem (CID 54235326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).