1-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]ethanone

C14H24O12 — CID 140794308

IUPAC1-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]ethanone
SMILESCC(=O)[C@]1(O)[C@@H](CO)O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H24O12/c1-4(17)14(23)6(3-16)25-13(9(20)11(14)21)26-10-5(2-15)24-12(22)8(19)7(10)18/h5-13,15-16,18-23H,2-3H2,1H3/t5-,6-,7-,8-,9-,10-,11+,12-,13-,14+/m1/s1
InChIKeyLOCHOJXBSSPSDV-HTOUAXGPSA-N
MW384.33 g/mol
LogP-5.44
Rot. Bonds5

About 1-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]ethanone

1-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]ethanone (PubChem CID 140794308) has the molecular formula C14H24O12 and a molecular weight of 384.33 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]ethanone
PubChem CID140794308
Molecular FormulaC14H24O12
Molecular Weight384.33 g/mol
Exact Mass384.13
IUPAC Name1-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]ethanone
SMILESCC(=O)[C@]1(O)[C@@H](CO)O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H24O12/c1-4(17)14(23)6(3-16)25-13(9(20)11(14)21)26-10-5(2-15)24-12(22)8(19)7(10)18/h5-13,15-16,18-23H,2-3H2,1H3/t5-,6-,7-,8-,9-,10-,11+,12-,13-,14+/m1/s1
InChIKeyLOCHOJXBSSPSDV-HTOUAXGPSA-N
XLogP-5.44
TPSA206.60 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500384.33
LogP ≤ 5-5.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 1-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]ethanone with MolForge

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Related Compounds

N-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3S,4R,6R)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxyoxan-3-yl]acetamide
CID 122595050
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 129386065
acetic acid;(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 162312820
[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 91855926
acetic acid;2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 21287822
6-[2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-(hydroxymethyl)-3-methyloxane-3,4,5-triol
CID 21339635
N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91847006
N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 176512405
(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
CID 156615824
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]acetamide
CID 14131348
(3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
CID 91851689
(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
CID 156616825

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]ethanone?
The IUPAC name of 1-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]ethanone (CID 140794308) is 1-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]ethanone.
What is the SMILES notation for 1-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]ethanone?
The canonical SMILES for 1-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]ethanone is CC(=O)[C@]1(O)[C@@H](CO)O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]ethanone?
The InChIKey is LOCHOJXBSSPSDV-HTOUAXGPSA-N. The full InChI is InChI=1S/C14H24O12/c1-4(17)14(23)6(3-16)25-13(9(20)11(14)21)26-10-5(2-15)24-12(22)8(19)7(10)18/h5-13,15-16,18-23H,2-3H2,1H3/t5-,6-,7-,8-,9-,10-,11+,12-,13-,14+/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]ethanone?
1-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]ethanone has a molecular weight of 384.33 g/mol, XLogP of -5.44, 5 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]ethanone is sourced from PubChem (CID 140794308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).