1-[(2S,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-2-hydroxybut-3-en-1-one

C13H22O7 — CID 57085704

IUPAC1-[(2S,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-2-hydroxybut-3-en-1-one
SMILESC=CC(O)C(=O)[C@H]1OC(OCCCC)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H22O7/c1-3-5-6-19-13-11(18)9(16)10(17)12(20-13)8(15)7(14)4-2/h4,7,9-14,16-18H,2-3,5-6H2,1H3/t7?,9-,10-,11+,12+,13?/m0/s1
InChIKeyFMWNLGSPEURUJB-KCLOGQINSA-N
MW290.31 g/mol
LogP-1.27
Rot. Bonds7

About 1-[(2S,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-2-hydroxybut-3-en-1-one

1-[(2S,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-2-hydroxybut-3-en-1-one (PubChem CID 57085704) has the molecular formula C13H22O7 and a molecular weight of 290.31 g/mol. Its IUPAC name is 1-[(2S,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-2-hydroxybut-3-en-1-one.

Molecular Properties

Compound Name1-[(2S,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-2-hydroxybut-3-en-1-one
PubChem CID57085704
Molecular FormulaC13H22O7
Molecular Weight290.31 g/mol
Exact Mass290.14
IUPAC Name1-[(2S,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-2-hydroxybut-3-en-1-one
SMILESC=CC(O)C(=O)[C@H]1OC(OCCCC)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H22O7/c1-3-5-6-19-13-11(18)9(16)10(17)12(20-13)8(15)7(14)4-2/h4,7,9-14,16-18H,2-3,5-6H2,1H3/t7?,9-,10-,11+,12+,13?/m0/s1
InChIKeyFMWNLGSPEURUJB-KCLOGQINSA-N
XLogP-1.27
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 5-1.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-2-hydroxybut-3-en-1-one?
The IUPAC name of 1-[(2S,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-2-hydroxybut-3-en-1-one (CID 57085704) is 1-[(2S,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-2-hydroxybut-3-en-1-one.
What is the SMILES notation for 1-[(2S,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-2-hydroxybut-3-en-1-one?
The canonical SMILES for 1-[(2S,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-2-hydroxybut-3-en-1-one is C=CC(O)C(=O)[C@H]1OC(OCCCC)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 1-[(2S,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-2-hydroxybut-3-en-1-one?
The InChIKey is FMWNLGSPEURUJB-KCLOGQINSA-N. The full InChI is InChI=1S/C13H22O7/c1-3-5-6-19-13-11(18)9(16)10(17)12(20-13)8(15)7(14)4-2/h4,7,9-14,16-18H,2-3,5-6H2,1H3/t7?,9-,10-,11+,12+,13?/m0/s1.
What are the key properties of 1-[(2S,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-2-hydroxybut-3-en-1-one?
1-[(2S,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-2-hydroxybut-3-en-1-one has a molecular weight of 290.31 g/mol, XLogP of -1.27, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-2-hydroxybut-3-en-1-one is sourced from PubChem (CID 57085704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).