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

C10H16O7 — CID 67839023

IUPAC1-hydroxy-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-4-methyloxan-2-yl]but-3-en-2-one
SMILESC=CC(=O)C(O)[C@H]1OC(O)[C@H](O)[C@@](C)(O)[C@H]1O
InChIInChI=1S/C10H16O7/c1-3-4(11)5(12)6-7(13)10(2,16)8(14)9(15)17-6/h3,5-9,12-16H,1H2,2H3/t5?,6-,7+,8+,9?,10+/m1/s1
InChIKeyDKUQHOHLTQBINZ-WXPLLYIISA-N
MW248.23 g/mol
LogP-2.71
Rot. Bonds3

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

1-hydroxy-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-4-methyloxan-2-yl]but-3-en-2-one (PubChem CID 67839023) 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)-3,4,5,6-tetrahydroxy-4-methyloxan-2-yl]but-3-en-2-one.

Molecular Properties

Compound Name1-hydroxy-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-4-methyloxan-2-yl]but-3-en-2-one
PubChem CID67839023
Molecular FormulaC10H16O7
Molecular Weight248.23 g/mol
Exact Mass248.09
IUPAC Name1-hydroxy-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-4-methyloxan-2-yl]but-3-en-2-one
SMILESC=CC(=O)C(O)[C@H]1OC(O)[C@H](O)[C@@](C)(O)[C@H]1O
InChIInChI=1S/C10H16O7/c1-3-4(11)5(12)6-7(13)10(2,16)8(14)9(15)17-6/h3,5-9,12-16H,1H2,2H3/t5?,6-,7+,8+,9?,10+/m1/s1
InChIKeyDKUQHOHLTQBINZ-WXPLLYIISA-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-4-methyloxan-2-yl]but-3-en-2-one?
The IUPAC name of 1-hydroxy-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-4-methyloxan-2-yl]but-3-en-2-one (CID 67839023) is 1-hydroxy-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-4-methyloxan-2-yl]but-3-en-2-one.
What is the SMILES notation for 1-hydroxy-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-4-methyloxan-2-yl]but-3-en-2-one?
The canonical SMILES for 1-hydroxy-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-4-methyloxan-2-yl]but-3-en-2-one is C=CC(=O)C(O)[C@H]1OC(O)[C@H](O)[C@@](C)(O)[C@H]1O.
What is the InChIKey of 1-hydroxy-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-4-methyloxan-2-yl]but-3-en-2-one?
The InChIKey is DKUQHOHLTQBINZ-WXPLLYIISA-N. The full InChI is InChI=1S/C10H16O7/c1-3-4(11)5(12)6-7(13)10(2,16)8(14)9(15)17-6/h3,5-9,12-16H,1H2,2H3/t5?,6-,7+,8+,9?,10+/m1/s1.
What are the key properties of 1-hydroxy-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-4-methyloxan-2-yl]but-3-en-2-one?
1-hydroxy-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-4-methyloxan-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-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-4-methyloxan-2-yl]but-3-en-2-one is sourced from PubChem (CID 67839023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).