1-[(2S,3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2-pentoxyoxolan-3-yl]propan-1-one

C14H26O7 — CID 91175777

IUPAC1-[(2S,3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2-pentoxyoxolan-3-yl]propan-1-one
SMILESCCCCCO[C@H]1O[C@H]([C@H](O)CO)[C@H](O)[C@]1(O)C(=O)CC
InChIInChI=1S/C14H26O7/c1-3-5-6-7-20-13-14(19,10(17)4-2)12(18)11(21-13)9(16)8-15/h9,11-13,15-16,18-19H,3-8H2,1-2H3/t9-,11-,12+,13+,14-/m1/s1
InChIKeyXSLTXLYDWFQWCT-QKGWFMCXSA-N
MW306.36 g/mol
LogP-0.66
Rot. Bonds9

About 1-[(2S,3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2-pentoxyoxolan-3-yl]propan-1-one

1-[(2S,3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2-pentoxyoxolan-3-yl]propan-1-one (PubChem CID 91175777) has the molecular formula C14H26O7 and a molecular weight of 306.36 g/mol. Its IUPAC name is 1-[(2S,3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2-pentoxyoxolan-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S,3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2-pentoxyoxolan-3-yl]propan-1-one
PubChem CID91175777
Molecular FormulaC14H26O7
Molecular Weight306.36 g/mol
Exact Mass306.17
IUPAC Name1-[(2S,3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2-pentoxyoxolan-3-yl]propan-1-one
SMILESCCCCCO[C@H]1O[C@H]([C@H](O)CO)[C@H](O)[C@]1(O)C(=O)CC
InChIInChI=1S/C14H26O7/c1-3-5-6-7-20-13-14(19,10(17)4-2)12(18)11(21-13)9(16)8-15/h9,11-13,15-16,18-19H,3-8H2,1-2H3/t9-,11-,12+,13+,14-/m1/s1
InChIKeyXSLTXLYDWFQWCT-QKGWFMCXSA-N
XLogP-0.66
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-[(5S,8R)-6,9-dioxo-2-propan-2-yloxy-1,7-dioxaspiro[4.4]nonan-8-yl]-2-hydroxyethyl] hexadecanoate
CID 10481524
3-Pentanone, 1-hydroxy-4,4-dimethoxy-1-(2,2,4-trimethyl-1,3-dioxolan-4-yl)-, (R*,S*)-
CID 17844179
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
methyl 2,4-diacetyl-beta-D-xylopyranoside
CID 129734091
m-Acetyl glucose
CID 22799437
2-methyl-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]propan-1-one
CID 54320909
2-hydroxy-3-methyl-1-[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]butan-1-one
CID 54444262
1-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone
CID 57094833
1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-pentoxyoxan-3-yl]ethanone
CID 57177516
2-hydroxy-3-methyl-1-[(2S,3R,4S)-3,4,5-trihydroxyoxolan-2-yl]butan-1-one
CID 91194847
Triacetyl-2-desoxy-methylglucosid
CID 129641733
Fructosyl-fructose
CID 129666691

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2-pentoxyoxolan-3-yl]propan-1-one?
The IUPAC name of 1-[(2S,3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2-pentoxyoxolan-3-yl]propan-1-one (CID 91175777) is 1-[(2S,3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2-pentoxyoxolan-3-yl]propan-1-one.
What is the SMILES notation for 1-[(2S,3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2-pentoxyoxolan-3-yl]propan-1-one?
The canonical SMILES for 1-[(2S,3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2-pentoxyoxolan-3-yl]propan-1-one is CCCCCO[C@H]1O[C@H]([C@H](O)CO)[C@H](O)[C@]1(O)C(=O)CC.
What is the InChIKey of 1-[(2S,3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2-pentoxyoxolan-3-yl]propan-1-one?
The InChIKey is XSLTXLYDWFQWCT-QKGWFMCXSA-N. The full InChI is InChI=1S/C14H26O7/c1-3-5-6-7-20-13-14(19,10(17)4-2)12(18)11(21-13)9(16)8-15/h9,11-13,15-16,18-19H,3-8H2,1-2H3/t9-,11-,12+,13+,14-/m1/s1.
What are the key properties of 1-[(2S,3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2-pentoxyoxolan-3-yl]propan-1-one?
1-[(2S,3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2-pentoxyoxolan-3-yl]propan-1-one has a molecular weight of 306.36 g/mol, XLogP of -0.66, 9 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)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2-pentoxyoxolan-3-yl]propan-1-one is sourced from PubChem (CID 91175777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).