(3S)-3-(4-fluorophenyl)-5,5-dimethyloxolane-2-carbaldehyde

C13H15FO2 — CID 59963933

IUPAC(3S)-3-(4-fluorophenyl)-5,5-dimethyloxolane-2-carbaldehyde
SMILESCC1(C)C[C@@H](c2ccc(F)cc2)C(C=O)O1
InChIInChI=1S/C13H15FO2/c1-13(2)7-11(12(8-15)16-13)9-3-5-10(14)6-4-9/h3-6,8,11-12H,7H2,1-2H3/t11-,12?/m0/s1
InChIKeyYNZJZJYCKDHOFF-PXYINDEMSA-N
MW222.26 g/mol
LogP2.68
Rot. Bonds2

About (3S)-3-(4-fluorophenyl)-5,5-dimethyloxolane-2-carbaldehyde

(3S)-3-(4-fluorophenyl)-5,5-dimethyloxolane-2-carbaldehyde (PubChem CID 59963933) has the molecular formula C13H15FO2 and a molecular weight of 222.26 g/mol. Its IUPAC name is (3S)-3-(4-fluorophenyl)-5,5-dimethyloxolane-2-carbaldehyde.

Molecular Properties

Compound Name(3S)-3-(4-fluorophenyl)-5,5-dimethyloxolane-2-carbaldehyde
PubChem CID59963933
Molecular FormulaC13H15FO2
Molecular Weight222.26 g/mol
Exact Mass222.11
IUPAC Name(3S)-3-(4-fluorophenyl)-5,5-dimethyloxolane-2-carbaldehyde
SMILESCC1(C)C[C@@H](c2ccc(F)cc2)C(C=O)O1
InChIInChI=1S/C13H15FO2/c1-13(2)7-11(12(8-15)16-13)9-3-5-10(14)6-4-9/h3-6,8,11-12H,7H2,1-2H3/t11-,12?/m0/s1
InChIKeyYNZJZJYCKDHOFF-PXYINDEMSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Phenyloxolan-3-one
CID 57856708
(4R)-4-(4-fluorophenyl)-5-methyloxolan-2-one
CID 155931195
(3R)-4-(4,4-dimethyl-5-oxooxolan-2-yl)-3-(4-fluorophenyl)-4-methylpentanal
CID 162403737
1-Benzyl-2-oxoethyl acetate
CID 13095248
4-[(4-Fluorophenyl)methyl]-2,2-dimethyloxolan-3-one
CID 19375883
4-[(4-Fluorophenyl)methyl]-2-methyloxolan-3-one
CID 19375890
9-(4-Fluorophenyl)-1-oxaspiro[4.4]nonan-3-one
CID 54157343
(3S)-3-(2-fluorophenyl)-5,5-dimethyloxolane-2-carbaldehyde
CID 59963923
3-Ethoxy-1-(4-fluorophenyl)butan-2-one
CID 64541308
3-(4-Fluorophenyl)-6-methyloxan-2-one
CID 68640694
3-(4-Fluorophenyl)-2,4,4-trimethoxybutanal
CID 87392982
5-[(4-Fluorophenyl)methyl]-2,3-dihydrofuran-2-carbaldehyde
CID 87414263

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluorophenyl)-5,5-dimethyloxolane-2-carbaldehyde?
The IUPAC name of (3S)-3-(4-fluorophenyl)-5,5-dimethyloxolane-2-carbaldehyde (CID 59963933) is (3S)-3-(4-fluorophenyl)-5,5-dimethyloxolane-2-carbaldehyde.
What is the SMILES notation for (3S)-3-(4-fluorophenyl)-5,5-dimethyloxolane-2-carbaldehyde?
The canonical SMILES for (3S)-3-(4-fluorophenyl)-5,5-dimethyloxolane-2-carbaldehyde is CC1(C)C[C@@H](c2ccc(F)cc2)C(C=O)O1.
What is the InChIKey of (3S)-3-(4-fluorophenyl)-5,5-dimethyloxolane-2-carbaldehyde?
The InChIKey is YNZJZJYCKDHOFF-PXYINDEMSA-N. The full InChI is InChI=1S/C13H15FO2/c1-13(2)7-11(12(8-15)16-13)9-3-5-10(14)6-4-9/h3-6,8,11-12H,7H2,1-2H3/t11-,12?/m0/s1.
What are the key properties of (3S)-3-(4-fluorophenyl)-5,5-dimethyloxolane-2-carbaldehyde?
(3S)-3-(4-fluorophenyl)-5,5-dimethyloxolane-2-carbaldehyde has a molecular weight of 222.26 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-fluorophenyl)-5,5-dimethyloxolane-2-carbaldehyde is sourced from PubChem (CID 59963933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).