[(4S)-4-cyano-4-(3,4-dichlorophenyl)-7-oxabicyclo[4.1.0]heptan-1-yl] acetate

C15H13Cl2NO3 — CID 101140341

IUPAC[(4S)-4-cyano-4-(3,4-dichlorophenyl)-7-oxabicyclo[4.1.0]heptan-1-yl] acetate
SMILESCC(=O)OC12CC[C@@](C#N)(c3ccc(Cl)c(Cl)c3)CC1O2
InChIInChI=1S/C15H13Cl2NO3/c1-9(19)20-15-5-4-14(8-18,7-13(15)21-15)10-2-3-11(16)12(17)6-10/h2-3,6,13H,4-5,7H2,1H3/t13?,14-,15?/m1/s1
InChIKeyQHUNSUCXDIEYIA-SHARSMKWSA-N
MW326.18 g/mol
LogP3.60
Rot. Bonds2

About [(4S)-4-cyano-4-(3,4-dichlorophenyl)-7-oxabicyclo[4.1.0]heptan-1-yl] acetate

[(4S)-4-cyano-4-(3,4-dichlorophenyl)-7-oxabicyclo[4.1.0]heptan-1-yl] acetate (PubChem CID 101140341) has the molecular formula C15H13Cl2NO3 and a molecular weight of 326.18 g/mol. Its IUPAC name is [(4S)-4-cyano-4-(3,4-dichlorophenyl)-7-oxabicyclo[4.1.0]heptan-1-yl] acetate.

Molecular Properties

Compound Name[(4S)-4-cyano-4-(3,4-dichlorophenyl)-7-oxabicyclo[4.1.0]heptan-1-yl] acetate
PubChem CID101140341
Molecular FormulaC15H13Cl2NO3
Molecular Weight326.18 g/mol
Exact Mass325.03
IUPAC Name[(4S)-4-cyano-4-(3,4-dichlorophenyl)-7-oxabicyclo[4.1.0]heptan-1-yl] acetate
SMILESCC(=O)OC12CC[C@@](C#N)(c3ccc(Cl)c(Cl)c3)CC1O2
InChIInChI=1S/C15H13Cl2NO3/c1-9(19)20-15-5-4-14(8-18,7-13(15)21-15)10-2-3-11(16)12(17)6-10/h2-3,6,13H,4-5,7H2,1H3/t13?,14-,15?/m1/s1
InChIKeyQHUNSUCXDIEYIA-SHARSMKWSA-N
XLogP3.60
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

8-(3,4-Dichlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
CID 12595551
Methyl 3-cyano-3-[8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propanoate
CID 58066774
[4-Cyano-4-(3,4-dichlorophenyl)-7-oxabicyclo[4.1.0]heptan-1-yl] acetate
CID 23244180

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-cyano-4-(3,4-dichlorophenyl)-7-oxabicyclo[4.1.0]heptan-1-yl] acetate?
The IUPAC name of [(4S)-4-cyano-4-(3,4-dichlorophenyl)-7-oxabicyclo[4.1.0]heptan-1-yl] acetate (CID 101140341) is [(4S)-4-cyano-4-(3,4-dichlorophenyl)-7-oxabicyclo[4.1.0]heptan-1-yl] acetate.
What is the SMILES notation for [(4S)-4-cyano-4-(3,4-dichlorophenyl)-7-oxabicyclo[4.1.0]heptan-1-yl] acetate?
The canonical SMILES for [(4S)-4-cyano-4-(3,4-dichlorophenyl)-7-oxabicyclo[4.1.0]heptan-1-yl] acetate is CC(=O)OC12CC[C@@](C#N)(c3ccc(Cl)c(Cl)c3)CC1O2.
What is the InChIKey of [(4S)-4-cyano-4-(3,4-dichlorophenyl)-7-oxabicyclo[4.1.0]heptan-1-yl] acetate?
The InChIKey is QHUNSUCXDIEYIA-SHARSMKWSA-N. The full InChI is InChI=1S/C15H13Cl2NO3/c1-9(19)20-15-5-4-14(8-18,7-13(15)21-15)10-2-3-11(16)12(17)6-10/h2-3,6,13H,4-5,7H2,1H3/t13?,14-,15?/m1/s1.
What are the key properties of [(4S)-4-cyano-4-(3,4-dichlorophenyl)-7-oxabicyclo[4.1.0]heptan-1-yl] acetate?
[(4S)-4-cyano-4-(3,4-dichlorophenyl)-7-oxabicyclo[4.1.0]heptan-1-yl] acetate has a molecular weight of 326.18 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-cyano-4-(3,4-dichlorophenyl)-7-oxabicyclo[4.1.0]heptan-1-yl] acetate is sourced from PubChem (CID 101140341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).