(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-ethyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol

C14H15Cl2NO2 — CID 10380028

IUPAC(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-ethyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol
SMILESCC[C@@]1(O)CC[C@@H]2C(c3c(Cl)cccc3Cl)=NO[C@@H]21
InChIInChI=1S/C14H15Cl2NO2/c1-2-14(18)7-6-8-12(17-19-13(8)14)11-9(15)4-3-5-10(11)16/h3-5,8,13,18H,2,6-7H2,1H3/t8-,13+,14-/m1/s1
InChIKeyIYXDQUPFQVGEBJ-NFMODRRSSA-N
MW300.19 g/mol
LogP3.65
Rot. Bonds2

About (3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-ethyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol

(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-ethyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol (PubChem CID 10380028) has the molecular formula C14H15Cl2NO2 and a molecular weight of 300.19 g/mol. Its IUPAC name is (3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-ethyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol.

Molecular Properties

Compound Name(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-ethyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol
PubChem CID10380028
Molecular FormulaC14H15Cl2NO2
Molecular Weight300.19 g/mol
Exact Mass299.05
IUPAC Name(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-ethyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol
SMILESCC[C@@]1(O)CC[C@@H]2C(c3c(Cl)cccc3Cl)=NO[C@@H]21
InChIInChI=1S/C14H15Cl2NO2/c1-2-14(18)7-6-8-12(17-19-13(8)14)11-9(15)4-3-5-10(11)16/h3-5,8,13,18H,2,6-7H2,1H3/t8-,13+,14-/m1/s1
InChIKeyIYXDQUPFQVGEBJ-NFMODRRSSA-N
XLogP3.65
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-ethyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol?
The IUPAC name of (3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-ethyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol (CID 10380028) is (3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-ethyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol.
What is the SMILES notation for (3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-ethyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol?
The canonical SMILES for (3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-ethyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol is CC[C@@]1(O)CC[C@@H]2C(c3c(Cl)cccc3Cl)=NO[C@@H]21.
What is the InChIKey of (3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-ethyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol?
The InChIKey is IYXDQUPFQVGEBJ-NFMODRRSSA-N. The full InChI is InChI=1S/C14H15Cl2NO2/c1-2-14(18)7-6-8-12(17-19-13(8)14)11-9(15)4-3-5-10(11)16/h3-5,8,13,18H,2,6-7H2,1H3/t8-,13+,14-/m1/s1.
What are the key properties of (3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-ethyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol?
(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-ethyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol has a molecular weight of 300.19 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-ethyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol is sourced from PubChem (CID 10380028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).