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

C10H16O7 — CID 57101557

IUPAC2-hydroxy-3-methyl-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-1-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/h4-5,7-12,14-16H,1H2,2H3/t4?,5-,7-,8+,9+,10?/m0/s1
InChIKeyKERCDMGLWHRCRD-IKESXAESSA-N
MW248.23 g/mol
LogP-2.71
Rot. Bonds3

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

2-hydroxy-3-methyl-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-1-one (PubChem CID 57101557) has the molecular formula C10H16O7 and a molecular weight of 248.23 g/mol. Its IUPAC name is 2-hydroxy-3-methyl-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-1-one.

Molecular Properties

Compound Name2-hydroxy-3-methyl-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-1-one
PubChem CID57101557
Molecular FormulaC10H16O7
Molecular Weight248.23 g/mol
Exact Mass248.09
IUPAC Name2-hydroxy-3-methyl-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-1-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/h4-5,7-12,14-16H,1H2,2H3/t4?,5-,7-,8+,9+,10?/m0/s1
InChIKeyKERCDMGLWHRCRD-IKESXAESSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-methyl-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-1-one?
The IUPAC name of 2-hydroxy-3-methyl-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-1-one (CID 57101557) is 2-hydroxy-3-methyl-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-1-one.
What is the SMILES notation for 2-hydroxy-3-methyl-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-1-one?
The canonical SMILES for 2-hydroxy-3-methyl-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-1-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 2-hydroxy-3-methyl-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-1-one?
The InChIKey is KERCDMGLWHRCRD-IKESXAESSA-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/h4-5,7-12,14-16H,1H2,2H3/t4?,5-,7-,8+,9+,10?/m0/s1.
What are the key properties of 2-hydroxy-3-methyl-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-1-one?
2-hydroxy-3-methyl-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-1-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 2-hydroxy-3-methyl-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-1-one is sourced from PubChem (CID 57101557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).