(4S)-4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]oxolan-2-one

C13H14O4 — CID 163601574

IUPAC(4S)-4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]oxolan-2-one
SMILESC[C@H](c1ccc2c(c1)OCO2)[C@H]1COC(=O)C1
InChIInChI=1S/C13H14O4/c1-8(10-5-13(14)15-6-10)9-2-3-11-12(4-9)17-7-16-11/h2-4,8,10H,5-7H2,1H3/t8-,10-/m1/s1
InChIKeyGYCMUEVBCHRXSF-PSASIEDQSA-N
MW234.25 g/mol
LogP2.08
Rot. Bonds2

About (4S)-4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]oxolan-2-one

(4S)-4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]oxolan-2-one (PubChem CID 163601574) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is (4S)-4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]oxolan-2-one.

Molecular Properties

Compound Name(4S)-4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]oxolan-2-one
PubChem CID163601574
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name(4S)-4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]oxolan-2-one
SMILESC[C@H](c1ccc2c(c1)OCO2)[C@H]1COC(=O)C1
InChIInChI=1S/C13H14O4/c1-8(10-5-13(14)15-6-10)9-2-3-11-12(4-9)17-7-16-11/h2-4,8,10H,5-7H2,1H3/t8-,10-/m1/s1
InChIKeyGYCMUEVBCHRXSF-PSASIEDQSA-N
XLogP2.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
1,3-benzodioxol-5-yl(trimethylsilyl)methanol
CID 12705761
N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclopentanamine
CID 43190395
2,2,3,3-tetradeuterio-6-propan-2-yl-1,4-benzodioxine
CID 88993276
2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 82075044
N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclohexanamine
CID 43189952
4-[1-(1,3-benzodioxol-5-yl)-1-chloropropan-2-yl]pyridine
CID 66461171
(4R)-4-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]oxolan-2-one
CID 101074715
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
4-(1-hydroxyethyl)oxolan-2-one
CID 12664706
(1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93258024

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]oxolan-2-one?
The IUPAC name of (4S)-4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]oxolan-2-one (CID 163601574) is (4S)-4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]oxolan-2-one.
What is the SMILES notation for (4S)-4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]oxolan-2-one?
The canonical SMILES for (4S)-4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]oxolan-2-one is C[C@H](c1ccc2c(c1)OCO2)[C@H]1COC(=O)C1.
What is the InChIKey of (4S)-4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]oxolan-2-one?
The InChIKey is GYCMUEVBCHRXSF-PSASIEDQSA-N. The full InChI is InChI=1S/C13H14O4/c1-8(10-5-13(14)15-6-10)9-2-3-11-12(4-9)17-7-16-11/h2-4,8,10H,5-7H2,1H3/t8-,10-/m1/s1.
What are the key properties of (4S)-4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]oxolan-2-one?
(4S)-4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]oxolan-2-one has a molecular weight of 234.25 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]oxolan-2-one is sourced from PubChem (CID 163601574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).