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

C13H24O7 — CID 57177516

IUPAC1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-pentoxyoxan-3-yl]ethanone
SMILESCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@]1(O)C(C)=O
InChIInChI=1S/C13H24O7/c1-3-4-5-6-19-12-13(18,8(2)15)11(17)10(16)9(7-14)20-12/h9-12,14,16-18H,3-7H2,1-2H3/t9-,10+,11+,12+,13-/m1/s1
InChIKeyAFBLXOIAAFSQJR-QNWJLWSRSA-N
MW292.33 g/mol
LogP-1.05
Rot. Bonds7

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

1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-pentoxyoxan-3-yl]ethanone (PubChem CID 57177516) has the molecular formula C13H24O7 and a molecular weight of 292.33 g/mol. Its IUPAC name is 1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-pentoxyoxan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-pentoxyoxan-3-yl]ethanone
PubChem CID57177516
Molecular FormulaC13H24O7
Molecular Weight292.33 g/mol
Exact Mass292.15
IUPAC Name1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-pentoxyoxan-3-yl]ethanone
SMILESCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@]1(O)C(C)=O
InChIInChI=1S/C13H24O7/c1-3-4-5-6-19-12-13(18,8(2)15)11(17)10(16)9(7-14)20-12/h9-12,14,16-18H,3-7H2,1-2H3/t9-,10+,11+,12+,13-/m1/s1
InChIKeyAFBLXOIAAFSQJR-QNWJLWSRSA-N
XLogP-1.05
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 5-1.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

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Antibiotic A-31438
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CID 53831690
3-O-(alpha-L-oleandrosyl)erythronolide B
CID 10218311
Dactylorhin C
CID 10521921
(2S)-3S,4S,5R-trihydroxy-6-((2-propylpentanoyl)oxy)tetrahydro-2H-pyran-2-carboxylicacid
CID 101061009
Hexadecanoic acid (R)-2-((4aS,7R,7aR)-2,4a-dihydroxy-7a-methoxy-5-oxo-hexahydro-furo[3,4-b]pyran-7-yl)-2-hydroxy-ethyl ester
CID 10345949
1-[(2S,3R,4R,5S,6R)-2-cyclohexyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]propan-2-one
CID 46885410
3-O-Mycarosylerythronolide B
CID 156580401
(2S,3S,4R,5R,6R)-4,5,6-trihydroxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]oxyoxane-2-carboxylic acid
CID 162917686
3-deoxy-5-O-rhamnopyranosyl-2-octulopyranosonate
CID 125905

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-pentoxyoxan-3-yl]ethanone?
The IUPAC name of 1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-pentoxyoxan-3-yl]ethanone (CID 57177516) is 1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-pentoxyoxan-3-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-pentoxyoxan-3-yl]ethanone?
The canonical SMILES for 1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-pentoxyoxan-3-yl]ethanone is CCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@]1(O)C(C)=O.
What is the InChIKey of 1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-pentoxyoxan-3-yl]ethanone?
The InChIKey is AFBLXOIAAFSQJR-QNWJLWSRSA-N. The full InChI is InChI=1S/C13H24O7/c1-3-4-5-6-19-12-13(18,8(2)15)11(17)10(16)9(7-14)20-12/h9-12,14,16-18H,3-7H2,1-2H3/t9-,10+,11+,12+,13-/m1/s1.
What are the key properties of 1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-pentoxyoxan-3-yl]ethanone?
1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-pentoxyoxan-3-yl]ethanone has a molecular weight of 292.33 g/mol, XLogP of -1.05, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-pentoxyoxan-3-yl]ethanone is sourced from PubChem (CID 57177516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).