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

C10H16O7 — CID 67839064

IUPAC1-hydroxy-3-methyl-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-2-one
SMILESC=C(C)C(=O)C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H16O7/c1-3(2)4(11)6(13)9-7(14)5(12)8(15)10(16)17-9/h5-10,12-16H,1H2,2H3/t5-,6?,7+,8+,9+,10?/m0/s1
InChIKeyAMQGDYQVXODSMP-BQFHWESPSA-N
MW248.23 g/mol
LogP-2.71
Rot. Bonds3

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

1-hydroxy-3-methyl-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-2-one (PubChem CID 67839064) has the molecular formula C10H16O7 and a molecular weight of 248.23 g/mol. Its IUPAC name is 1-hydroxy-3-methyl-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-2-one.

Molecular Properties

Compound Name1-hydroxy-3-methyl-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-2-one
PubChem CID67839064
Molecular FormulaC10H16O7
Molecular Weight248.23 g/mol
Exact Mass248.09
IUPAC Name1-hydroxy-3-methyl-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-2-one
SMILESC=C(C)C(=O)C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H16O7/c1-3(2)4(11)6(13)9-7(14)5(12)8(15)10(16)17-9/h5-10,12-16H,1H2,2H3/t5-,6?,7+,8+,9+,10?/m0/s1
InChIKeyAMQGDYQVXODSMP-BQFHWESPSA-N
XLogP-2.71
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 5-2.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-hydroxy-3-methyl-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-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

Related Compounds

Methacrylylgalactose
CID 88665056
Methacryloylsorbose
CID 129814658
Methacryloyl mannose
CID 129851451
1,5-dihydroxy-3-methylidene-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]pentan-2-one
CID 172651788
1-[(2S,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-1-hydroxybut-3-en-2-one
CID 21308670
(5R,6S,7R,8R)-5,6,7,8,9-pentahydroxy-2-methylnon-1-ene-3,4-dione
CID 22856204
2-hydroxy-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-methyloxan-2-yl]but-3-en-1-one
CID 56638449
2-hydroxy-3-methyl-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-1-one
CID 57101557
2-hydroxy-3-methyl-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-1-one
CID 57233647
(10Z,13Z)-1-hydroxy-1-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]nonadeca-10,13-dien-2-one
CID 67016589
1-hydroxy-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-4-methyloxan-2-yl]but-3-en-2-one
CID 67839023
1-hydroxy-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-methyloxan-2-yl]but-3-en-2-one
CID 67839429

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-methyl-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-2-one?
The IUPAC name of 1-hydroxy-3-methyl-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-2-one (CID 67839064) is 1-hydroxy-3-methyl-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-2-one.
What is the SMILES notation for 1-hydroxy-3-methyl-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-2-one?
The canonical SMILES for 1-hydroxy-3-methyl-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-2-one is C=C(C)C(=O)C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of 1-hydroxy-3-methyl-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-2-one?
The InChIKey is AMQGDYQVXODSMP-BQFHWESPSA-N. The full InChI is InChI=1S/C10H16O7/c1-3(2)4(11)6(13)9-7(14)5(12)8(15)10(16)17-9/h5-10,12-16H,1H2,2H3/t5-,6?,7+,8+,9+,10?/m0/s1.
What are the key properties of 1-hydroxy-3-methyl-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-2-one?
1-hydroxy-3-methyl-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-2-one has a molecular weight of 248.23 g/mol, XLogP of -2.71, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-methyl-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-2-one is sourced from PubChem (CID 67839064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).