[4-[(3S)-2,5-dioxooxolan-3-yl]phenyl] acetate

C12H10O5 — CID 98078095

IUPAC[4-[(3S)-2,5-dioxooxolan-3-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc([C@@H]2CC(=O)OC2=O)cc1
InChIInChI=1S/C12H10O5/c1-7(13)16-9-4-2-8(3-5-9)10-6-11(14)17-12(10)15/h2-5,10H,6H2,1H3/t10-/m0/s1
InChIKeyABMHHGRAKIODFS-JTQLQIEISA-N
MW234.21 g/mol
LogP1.17
Rot. Bonds2

About [4-[(3S)-2,5-dioxooxolan-3-yl]phenyl] acetate

[4-[(3S)-2,5-dioxooxolan-3-yl]phenyl] acetate (PubChem CID 98078095) has the molecular formula C12H10O5 and a molecular weight of 234.21 g/mol. Its IUPAC name is [4-[(3S)-2,5-dioxooxolan-3-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(3S)-2,5-dioxooxolan-3-yl]phenyl] acetate
PubChem CID98078095
Molecular FormulaC12H10O5
Molecular Weight234.21 g/mol
Exact Mass234.05
IUPAC Name[4-[(3S)-2,5-dioxooxolan-3-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc([C@@H]2CC(=O)OC2=O)cc1
InChIInChI=1S/C12H10O5/c1-7(13)16-9-4-2-8(3-5-9)10-6-11(14)17-12(10)15/h2-5,10H,6H2,1H3/t10-/m0/s1
InChIKeyABMHHGRAKIODFS-JTQLQIEISA-N
XLogP1.17
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(2,6-dioxooxan-3-yl)phenyl] acetate
CID 88789731
[4-[6-[(Z)-but-1-en-3-ynyl]-5-methyl-2-oxo-3,4,7,8-tetrahydrochromen-4-yl]phenyl] acetate
CID 163755191
[4-(oxiran-2-yl)phenyl] acetate
CID 10921072
(3S)-3-(4-cyclopentylphenyl)oxolane-2,5-dione
CID 124547014
(3S)-3-(3-methoxyphenyl)oxolane-2,5-dione
CID 98232209
[4-[(4S)-2-oxo-1,3-dioxolan-4-yl]phenyl] acetate
CID 125491560
methane;3-(4-nitrophenyl)oxolane-2,5-dione
CID 161115198
(4S)-6-acetyl-5-hydroxy-4-(4-propan-2-yloxyphenyl)-3,4-dihydrochromen-2-one
CID 99990961
6-methoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one
CID 44601497
3-(4-bromo-3-methylphenyl)oxolane-2,5-dione
CID 82487779
[5-(5,7-dimethoxy-2-oxo-3,4-dihydrochromen-4-yl)-2-methoxyphenyl] acetate
CID 11530842
[4-(5-acetyloxy-7-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate
CID 58051768

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-2,5-dioxooxolan-3-yl]phenyl] acetate?
The IUPAC name of [4-[(3S)-2,5-dioxooxolan-3-yl]phenyl] acetate (CID 98078095) is [4-[(3S)-2,5-dioxooxolan-3-yl]phenyl] acetate.
What is the SMILES notation for [4-[(3S)-2,5-dioxooxolan-3-yl]phenyl] acetate?
The canonical SMILES for [4-[(3S)-2,5-dioxooxolan-3-yl]phenyl] acetate is CC(=O)Oc1ccc([C@@H]2CC(=O)OC2=O)cc1.
What is the InChIKey of [4-[(3S)-2,5-dioxooxolan-3-yl]phenyl] acetate?
The InChIKey is ABMHHGRAKIODFS-JTQLQIEISA-N. The full InChI is InChI=1S/C12H10O5/c1-7(13)16-9-4-2-8(3-5-9)10-6-11(14)17-12(10)15/h2-5,10H,6H2,1H3/t10-/m0/s1.
What are the key properties of [4-[(3S)-2,5-dioxooxolan-3-yl]phenyl] acetate?
[4-[(3S)-2,5-dioxooxolan-3-yl]phenyl] acetate has a molecular weight of 234.21 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-2,5-dioxooxolan-3-yl]phenyl] acetate is sourced from PubChem (CID 98078095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).