(3aR,4S,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-4-prop-2-enyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazole-4,6-diol

C16H17Cl2NO3 — CID 11772228

IUPAC(3aR,4S,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-4-prop-2-enyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazole-4,6-diol
SMILESC=CC[C@]1(O)C[C@@](C)(O)[C@H]2ON=C(c3c(Cl)cccc3Cl)[C@H]21
InChIInChI=1S/C16H17Cl2NO3/c1-3-7-16(21)8-15(2,20)14-12(16)13(19-22-14)11-9(17)5-4-6-10(11)18/h3-6,12,14,20-21H,1,7-8H2,2H3/t12-,14+,15-,16+/m1/s1
InChIKeyLRLLNMVOJWKMGZ-BVUBDWEXSA-N
MW342.22 g/mol
LogP3.17
Rot. Bonds3

About (3aR,4S,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-4-prop-2-enyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazole-4,6-diol

(3aR,4S,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-4-prop-2-enyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazole-4,6-diol (PubChem CID 11772228) has the molecular formula C16H17Cl2NO3 and a molecular weight of 342.22 g/mol. Its IUPAC name is (3aR,4S,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-4-prop-2-enyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazole-4,6-diol.

Molecular Properties

Compound Name(3aR,4S,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-4-prop-2-enyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazole-4,6-diol
PubChem CID11772228
Molecular FormulaC16H17Cl2NO3
Molecular Weight342.22 g/mol
Exact Mass341.06
IUPAC Name(3aR,4S,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-4-prop-2-enyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazole-4,6-diol
SMILESC=CC[C@]1(O)C[C@@](C)(O)[C@H]2ON=C(c3c(Cl)cccc3Cl)[C@H]21
InChIInChI=1S/C16H17Cl2NO3/c1-3-7-16(21)8-15(2,20)14-12(16)13(19-22-14)11-9(17)5-4-6-10(11)18/h3-6,12,14,20-21H,1,7-8H2,2H3/t12-,14+,15-,16+/m1/s1
InChIKeyLRLLNMVOJWKMGZ-BVUBDWEXSA-N
XLogP3.17
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-4-prop-2-enyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazole-4,6-diol?
The IUPAC name of (3aR,4S,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-4-prop-2-enyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazole-4,6-diol (CID 11772228) is (3aR,4S,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-4-prop-2-enyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazole-4,6-diol.
What is the SMILES notation for (3aR,4S,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-4-prop-2-enyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazole-4,6-diol?
The canonical SMILES for (3aR,4S,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-4-prop-2-enyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazole-4,6-diol is C=CC[C@]1(O)C[C@@](C)(O)[C@H]2ON=C(c3c(Cl)cccc3Cl)[C@H]21.
What is the InChIKey of (3aR,4S,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-4-prop-2-enyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazole-4,6-diol?
The InChIKey is LRLLNMVOJWKMGZ-BVUBDWEXSA-N. The full InChI is InChI=1S/C16H17Cl2NO3/c1-3-7-16(21)8-15(2,20)14-12(16)13(19-22-14)11-9(17)5-4-6-10(11)18/h3-6,12,14,20-21H,1,7-8H2,2H3/t12-,14+,15-,16+/m1/s1.
What are the key properties of (3aR,4S,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-4-prop-2-enyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazole-4,6-diol?
(3aR,4S,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-4-prop-2-enyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazole-4,6-diol has a molecular weight of 342.22 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-4-prop-2-enyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazole-4,6-diol is sourced from PubChem (CID 11772228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).