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

C11H20O9 — CID 91216486

IUPAC(2R,3S,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]pentan-1-one
SMILESC[C@H]1OC(C(=O)[C@H](O)[C@@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H20O9/c1-3-5(14)7(16)9(18)11(20-3)10(19)8(17)6(15)4(13)2-12/h3-9,11-18H,2H2,1H3/t3-,4-,5+,6+,7+,8-,9-,11?/m1/s1
InChIKeyKNVCGRJSFBGLEP-NSRRRLTJSA-N
MW296.27 g/mol
LogP-4.50
Rot. Bonds5

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

(2R,3S,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]pentan-1-one (PubChem CID 91216486) has the molecular formula C11H20O9 and a molecular weight of 296.27 g/mol. Its IUPAC name is (2R,3S,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]pentan-1-one.

Molecular Properties

Compound Name(2R,3S,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]pentan-1-one
PubChem CID91216486
Molecular FormulaC11H20O9
Molecular Weight296.27 g/mol
Exact Mass296.11
IUPAC Name(2R,3S,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]pentan-1-one
SMILESC[C@H]1OC(C(=O)[C@H](O)[C@@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H20O9/c1-3-5(14)7(16)9(18)11(20-3)10(19)8(17)6(15)4(13)2-12/h3-9,11-18H,2H2,1H3/t3-,4-,5+,6+,7+,8-,9-,11?/m1/s1
InChIKeyKNVCGRJSFBGLEP-NSRRRLTJSA-N
XLogP-4.50
TPSA167.91 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.27
LogP ≤ 5-4.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

(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
(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,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
2,3,4-trihydroxy-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butan-1-one
CID 174939812
(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
(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
(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
1-[(3S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone
CID 89099381
(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid
CID 54302978
(3R,5R,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid
CID 91138099
2,3,4,5,6-pentahydroxy-2-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexanal
CID 155231290
bis(cyclohexane-1,2,3,4,5,6-hexol);hexane-1,2,3,4,5,6-hexol
CID 159403758

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]pentan-1-one?
The IUPAC name of (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) is (2R,3S,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]pentan-1-one.
What is the SMILES notation for (2R,3S,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]pentan-1-one?
The canonical SMILES for (2R,3S,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]pentan-1-one is C[C@H]1OC(C(=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,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]pentan-1-one?
The InChIKey is KNVCGRJSFBGLEP-NSRRRLTJSA-N. The full InChI is InChI=1S/C11H20O9/c1-3-5(14)7(16)9(18)11(20-3)10(19)8(17)6(15)4(13)2-12/h3-9,11-18H,2H2,1H3/t3-,4-,5+,6+,7+,8-,9-,11?/m1/s1.
What are the key properties of (2R,3S,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]pentan-1-one?
(2R,3S,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]pentan-1-one has a molecular weight of 296.27 g/mol, XLogP of -4.50, 5 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]pentan-1-one is sourced from PubChem (CID 91216486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).