(3aR,4S,6R,6aR)-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol

C13H13Cl2NO3 — CID 101080999

IUPAC(3aR,4S,6R,6aR)-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol
SMILESC[C@@]1(O)C[C@H](O)[C@H]2C(c3c(Cl)cccc3Cl)=NO[C@H]21
InChIInChI=1S/C13H13Cl2NO3/c1-13(18)5-8(17)10-11(16-19-12(10)13)9-6(14)3-2-4-7(9)15/h2-4,8,10,12,17-18H,5H2,1H3/t8-,10-,12+,13+/m0/s1
InChIKeyVBNZKVAYPUFHGK-LOHPEHISSA-N
MW302.16 g/mol
LogP2.23
Rot. Bonds1

About (3aR,4S,6R,6aR)-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol

(3aR,4S,6R,6aR)-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol (PubChem CID 101080999) has the molecular formula C13H13Cl2NO3 and a molecular weight of 302.16 g/mol. Its IUPAC name is (3aR,4S,6R,6aR)-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol.

Molecular Properties

Compound Name(3aR,4S,6R,6aR)-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol
PubChem CID101080999
Molecular FormulaC13H13Cl2NO3
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Name(3aR,4S,6R,6aR)-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol
SMILESC[C@@]1(O)C[C@H](O)[C@H]2C(c3c(Cl)cccc3Cl)=NO[C@H]21
InChIInChI=1S/C13H13Cl2NO3/c1-13(18)5-8(17)10-11(16-19-12(10)13)9-6(14)3-2-4-7(9)15/h2-4,8,10,12,17-18H,5H2,1H3/t8-,10-,12+,13+/m0/s1
InChIKeyVBNZKVAYPUFHGK-LOHPEHISSA-N
XLogP2.23
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6R,6aR)-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol?
The IUPAC name of (3aR,4S,6R,6aR)-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol (CID 101080999) is (3aR,4S,6R,6aR)-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol.
What is the SMILES notation for (3aR,4S,6R,6aR)-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol?
The canonical SMILES for (3aR,4S,6R,6aR)-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol is C[C@@]1(O)C[C@H](O)[C@H]2C(c3c(Cl)cccc3Cl)=NO[C@H]21.
What is the InChIKey of (3aR,4S,6R,6aR)-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol?
The InChIKey is VBNZKVAYPUFHGK-LOHPEHISSA-N. The full InChI is InChI=1S/C13H13Cl2NO3/c1-13(18)5-8(17)10-11(16-19-12(10)13)9-6(14)3-2-4-7(9)15/h2-4,8,10,12,17-18H,5H2,1H3/t8-,10-,12+,13+/m0/s1.
What are the key properties of (3aR,4S,6R,6aR)-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol?
(3aR,4S,6R,6aR)-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol has a molecular weight of 302.16 g/mol, XLogP of 2.23, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6R,6aR)-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol is sourced from PubChem (CID 101080999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).