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

C9H14O7 — CID 69127506

IUPAC1-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-2-one
SMILESC=CC(=O)C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H14O7/c1-2-3(10)4(11)8-6(13)5(12)7(14)9(15)16-8/h2,4-9,11-15H,1H2/t4?,5-,6+,7+,8+,9-/m0/s1
InChIKeyITSCJCXCOOEDFZ-FSCJDRAOSA-N
MW234.20 g/mol
LogP-3.10
Rot. Bonds3

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

1-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-2-one (PubChem CID 69127506) has the molecular formula C9H14O7 and a molecular weight of 234.20 g/mol. Its IUPAC name is 1-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-2-one.

Molecular Properties

Compound Name1-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-2-one
PubChem CID69127506
Molecular FormulaC9H14O7
Molecular Weight234.20 g/mol
Exact Mass234.07
IUPAC Name1-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-2-one
SMILESC=CC(=O)C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H14O7/c1-2-3(10)4(11)8-6(13)5(12)7(14)9(15)16-8/h2,4-9,11-15H,1H2/t4?,5-,6+,7+,8+,9-/m0/s1
InChIKeyITSCJCXCOOEDFZ-FSCJDRAOSA-N
XLogP-3.10
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 5-3.10
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,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-2-one?
The IUPAC name of 1-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-2-one (CID 69127506) is 1-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-2-one.
What is the SMILES notation for 1-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-2-one?
The canonical SMILES for 1-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-2-one is C=CC(=O)C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of 1-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-2-one?
The InChIKey is ITSCJCXCOOEDFZ-FSCJDRAOSA-N. The full InChI is InChI=1S/C9H14O7/c1-2-3(10)4(11)8-6(13)5(12)7(14)9(15)16-8/h2,4-9,11-15H,1H2/t4?,5-,6+,7+,8+,9-/m0/s1.
What are the key properties of 1-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-2-one?
1-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-2-one has a molecular weight of 234.20 g/mol, XLogP of -3.10, 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,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]but-3-en-2-one is sourced from PubChem (CID 69127506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).