1-hydroxy-1-[(2S,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]but-3-en-2-one

C10H16O7 — CID 67839505

IUPAC1-hydroxy-1-[(2S,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]but-3-en-2-one
SMILESC=CC(=O)C(O)[C@H]1OC(OC)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H16O7/c1-3-4(11)5(12)9-7(14)6(13)8(15)10(16-2)17-9/h3,5-10,12-15H,1H2,2H3/t5?,6-,7-,8+,9+,10?/m0/s1
InChIKeyPPQLUUVZXCZMPI-POSFJGPPSA-N
MW248.23 g/mol
LogP-2.44
Rot. Bonds4

About 1-hydroxy-1-[(2S,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]but-3-en-2-one

1-hydroxy-1-[(2S,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]but-3-en-2-one (PubChem CID 67839505) has the molecular formula C10H16O7 and a molecular weight of 248.23 g/mol. Its IUPAC name is 1-hydroxy-1-[(2S,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]but-3-en-2-one.

Molecular Properties

Compound Name1-hydroxy-1-[(2S,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]but-3-en-2-one
PubChem CID67839505
Molecular FormulaC10H16O7
Molecular Weight248.23 g/mol
Exact Mass248.09
IUPAC Name1-hydroxy-1-[(2S,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]but-3-en-2-one
SMILESC=CC(=O)C(O)[C@H]1OC(OC)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H16O7/c1-3-4(11)5(12)9-7(14)6(13)8(15)10(16-2)17-9/h3,5-10,12-15H,1H2,2H3/t5?,6-,7-,8+,9+,10?/m0/s1
InChIKeyPPQLUUVZXCZMPI-POSFJGPPSA-N
XLogP-2.44
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 5-2.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-hydroxy-1-[(2S,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]but-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-[(2S,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]but-3-en-2-one?
The IUPAC name of 1-hydroxy-1-[(2S,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]but-3-en-2-one (CID 67839505) is 1-hydroxy-1-[(2S,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]but-3-en-2-one.
What is the SMILES notation for 1-hydroxy-1-[(2S,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]but-3-en-2-one?
The canonical SMILES for 1-hydroxy-1-[(2S,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]but-3-en-2-one is C=CC(=O)C(O)[C@H]1OC(OC)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 1-hydroxy-1-[(2S,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]but-3-en-2-one?
The InChIKey is PPQLUUVZXCZMPI-POSFJGPPSA-N. The full InChI is InChI=1S/C10H16O7/c1-3-4(11)5(12)9-7(14)6(13)8(15)10(16-2)17-9/h3,5-10,12-15H,1H2,2H3/t5?,6-,7-,8+,9+,10?/m0/s1.
What are the key properties of 1-hydroxy-1-[(2S,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]but-3-en-2-one?
1-hydroxy-1-[(2S,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]but-3-en-2-one has a molecular weight of 248.23 g/mol, XLogP of -2.44, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-[(2S,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]but-3-en-2-one is sourced from PubChem (CID 67839505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).