4-hydroxy-5-[(E,1S)-1-hydroxybut-2-enyl]oxolan-2-one

C8H12O4 — CID 10773515

IUPAC4-hydroxy-5-[(E,1S)-1-hydroxybut-2-enyl]oxolan-2-one
SMILESC/C=C/[C@H](O)C1OC(=O)CC1O
InChIInChI=1S/C8H12O4/c1-2-3-5(9)8-6(10)4-7(11)12-8/h2-3,5-6,8-10H,4H2,1H3/b3-2+/t5-,6?,8?/m0/s1
InChIKeySCZBXCWCQZXSMJ-LKMIHNPOSA-N
MW172.18 g/mol
LogP-0.40
Rot. Bonds2

About 4-hydroxy-5-[(E,1S)-1-hydroxybut-2-enyl]oxolan-2-one

4-hydroxy-5-[(E,1S)-1-hydroxybut-2-enyl]oxolan-2-one (PubChem CID 10773515) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 4-hydroxy-5-[(E,1S)-1-hydroxybut-2-enyl]oxolan-2-one.

Molecular Properties

Compound Name4-hydroxy-5-[(E,1S)-1-hydroxybut-2-enyl]oxolan-2-one
PubChem CID10773515
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name4-hydroxy-5-[(E,1S)-1-hydroxybut-2-enyl]oxolan-2-one
SMILESC/C=C/[C@H](O)C1OC(=O)CC1O
InChIInChI=1S/C8H12O4/c1-2-3-5(9)8-6(10)4-7(11)12-8/h2-3,5-6,8-10H,4H2,1H3/b3-2+/t5-,6?,8?/m0/s1
InChIKeySCZBXCWCQZXSMJ-LKMIHNPOSA-N
XLogP-0.40
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
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

(5R)-5-[(1S,2Z,4E)-1-hydroxyhexa-2,4-dienyl]oxolan-2-one
CID 21582636
Angiopterlactone A
CID 44140025
[(Z,3S)-1-[(2S,3S,4R)-3-hydroxy-4-methoxy-6-oxooxan-2-yl]hept-1-en-3-yl] acetate
CID 10402531
(5R)-5-[(1R,2Z,4E)-1-hydroxyhexa-2,4-dienyl]oxolan-2-one
CID 11665504
(3R,4R)-4-Hydroxy-5-[(2E)-1-hydroxy-4-methylpent-2-en-1-yl]-3-methoxyoxolan-2-one
CID 14486139
[(2S)-2,3-dihydroxypropyl] (E,5S,9S)-5,9-dihydroxydodec-6-enoate
CID 155550221
(4R,5S,6S)-5-hydroxy-6-[(Z,3S)-3-hydroxyhept-1-enyl]-4-methoxyoxan-2-one
CID 155559820
Musacin E
CID 10487106
Sapinofuranone B
CID 10487673
(5S)-5-[(1S,2Z,4E)-1-hydroxyhexa-2,4-dienyl]oxolan-2-one
CID 10631273
Sapinofuranone A
CID 10749934
(5S)-5-[(2R,5R)-5-[(1S)-1-hydroxyethyl]-2,5-dihydrofuran-2-yl]oxolan-2-one
CID 162989621

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[(E,1S)-1-hydroxybut-2-enyl]oxolan-2-one?
The IUPAC name of 4-hydroxy-5-[(E,1S)-1-hydroxybut-2-enyl]oxolan-2-one (CID 10773515) is 4-hydroxy-5-[(E,1S)-1-hydroxybut-2-enyl]oxolan-2-one.
What is the SMILES notation for 4-hydroxy-5-[(E,1S)-1-hydroxybut-2-enyl]oxolan-2-one?
The canonical SMILES for 4-hydroxy-5-[(E,1S)-1-hydroxybut-2-enyl]oxolan-2-one is C/C=C/[C@H](O)C1OC(=O)CC1O.
What is the InChIKey of 4-hydroxy-5-[(E,1S)-1-hydroxybut-2-enyl]oxolan-2-one?
The InChIKey is SCZBXCWCQZXSMJ-LKMIHNPOSA-N. The full InChI is InChI=1S/C8H12O4/c1-2-3-5(9)8-6(10)4-7(11)12-8/h2-3,5-6,8-10H,4H2,1H3/b3-2+/t5-,6?,8?/m0/s1.
What are the key properties of 4-hydroxy-5-[(E,1S)-1-hydroxybut-2-enyl]oxolan-2-one?
4-hydroxy-5-[(E,1S)-1-hydroxybut-2-enyl]oxolan-2-one has a molecular weight of 172.18 g/mol, XLogP of -0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[(E,1S)-1-hydroxybut-2-enyl]oxolan-2-one is sourced from PubChem (CID 10773515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).