(3S,4S,5S)-5-but-3-enyl-3,4-dihydroxyoxolan-2-one

C8H12O4 — CID 130918136

IUPAC(3S,4S,5S)-5-but-3-enyl-3,4-dihydroxyoxolan-2-one
SMILESC=CCC[C@@H]1OC(=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H12O4/c1-2-3-4-5-6(9)7(10)8(11)12-5/h2,5-7,9-10H,1,3-4H2/t5-,6+,7-/m0/s1
InChIKeyLCVLEPJTXDZCQR-XVMARJQXSA-N
MW172.18 g/mol
LogP-0.40
Rot. Bonds3

About (3S,4S,5S)-5-but-3-enyl-3,4-dihydroxyoxolan-2-one

(3S,4S,5S)-5-but-3-enyl-3,4-dihydroxyoxolan-2-one (PubChem CID 130918136) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (3S,4S,5S)-5-but-3-enyl-3,4-dihydroxyoxolan-2-one.

Molecular Properties

Compound Name(3S,4S,5S)-5-but-3-enyl-3,4-dihydroxyoxolan-2-one
PubChem CID130918136
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(3S,4S,5S)-5-but-3-enyl-3,4-dihydroxyoxolan-2-one
SMILESC=CCC[C@@H]1OC(=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H12O4/c1-2-3-4-5-6(9)7(10)8(11)12-5/h2,5-7,9-10H,1,3-4H2/t5-,6+,7-/m0/s1
InChIKeyLCVLEPJTXDZCQR-XVMARJQXSA-N
XLogP-0.40
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-one
CID 143531523
(4S)-3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-one
CID 143150589
(3R,4R,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-one
CID 55298554
5-(bromomethyl)-3,4-dihydroxyoxolan-2-one
CID 75089328
(3S,4S,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-one
CID 55298555
(4R,5R)-3,4-dihydroxy-5-(2-methylpropyl)oxolan-2-one
CID 58151972
3,4-dihydroxy-5-tricosyloxolan-2-one
CID 78384597
(4S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one
CID 148905339
6-ethyl-3,4,5-trihydroxyoxan-2-one
CID 123675946
(3S,4R,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-one
CID 130863136
(3R,4S,5S,6R)-6-[deuterio(hydroxy)methyl]-3,4,5-trihydroxyoxan-2-one
CID 175929927
[(2R,3S,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]methyl dihydrogen phosphate
CID 101466754

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-5-but-3-enyl-3,4-dihydroxyoxolan-2-one?
The IUPAC name of (3S,4S,5S)-5-but-3-enyl-3,4-dihydroxyoxolan-2-one (CID 130918136) is (3S,4S,5S)-5-but-3-enyl-3,4-dihydroxyoxolan-2-one.
What is the SMILES notation for (3S,4S,5S)-5-but-3-enyl-3,4-dihydroxyoxolan-2-one?
The canonical SMILES for (3S,4S,5S)-5-but-3-enyl-3,4-dihydroxyoxolan-2-one is C=CCC[C@@H]1OC(=O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4S,5S)-5-but-3-enyl-3,4-dihydroxyoxolan-2-one?
The InChIKey is LCVLEPJTXDZCQR-XVMARJQXSA-N. The full InChI is InChI=1S/C8H12O4/c1-2-3-4-5-6(9)7(10)8(11)12-5/h2,5-7,9-10H,1,3-4H2/t5-,6+,7-/m0/s1.
What are the key properties of (3S,4S,5S)-5-but-3-enyl-3,4-dihydroxyoxolan-2-one?
(3S,4S,5S)-5-but-3-enyl-3,4-dihydroxyoxolan-2-one has a molecular weight of 172.18 g/mol, XLogP of -0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-5-but-3-enyl-3,4-dihydroxyoxolan-2-one is sourced from PubChem (CID 130918136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).