methyl (1S,2S,3S,5R,7R)-3-(3,4-dichlorophenyl)-7-hydroxy-8-methylbicyclo[3.2.1]octane-2-carboxylate

C17H20Cl2O3 — CID 102065744

IUPACmethyl (1S,2S,3S,5R,7R)-3-(3,4-dichlorophenyl)-7-hydroxy-8-methylbicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C(C)[C@@H](C[C@H]2O)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H20Cl2O3/c1-8-10-5-11(9-3-4-12(18)13(19)6-9)16(17(21)22-2)15(8)14(20)7-10/h3-4,6,8,10-11,14-16,20H,5,7H2,1-2H3/t8?,10-,11-,14-,15-,16+/m1/s1
InChIKeyPECJMPCTSKKYPO-JUNOULOASA-N
MW343.25 g/mol
LogP3.90
Rot. Bonds2

About methyl (1S,2S,3S,5R,7R)-3-(3,4-dichlorophenyl)-7-hydroxy-8-methylbicyclo[3.2.1]octane-2-carboxylate

methyl (1S,2S,3S,5R,7R)-3-(3,4-dichlorophenyl)-7-hydroxy-8-methylbicyclo[3.2.1]octane-2-carboxylate (PubChem CID 102065744) has the molecular formula C17H20Cl2O3 and a molecular weight of 343.25 g/mol. Its IUPAC name is methyl (1S,2S,3S,5R,7R)-3-(3,4-dichlorophenyl)-7-hydroxy-8-methylbicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3S,5R,7R)-3-(3,4-dichlorophenyl)-7-hydroxy-8-methylbicyclo[3.2.1]octane-2-carboxylate
PubChem CID102065744
Molecular FormulaC17H20Cl2O3
Molecular Weight343.25 g/mol
Exact Mass342.08
IUPAC Namemethyl (1S,2S,3S,5R,7R)-3-(3,4-dichlorophenyl)-7-hydroxy-8-methylbicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C(C)[C@@H](C[C@H]2O)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H20Cl2O3/c1-8-10-5-11(9-3-4-12(18)13(19)6-9)16(17(21)22-2)15(8)14(20)7-10/h3-4,6,8,10-11,14-16,20H,5,7H2,1-2H3/t8?,10-,11-,14-,15-,16+/m1/s1
InChIKeyPECJMPCTSKKYPO-JUNOULOASA-N
XLogP3.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (1S,2S,3S,5R,7R)-3-(3,4-dichlorophenyl)-7-hydroxy-8-methylbicyclo[3.2.1]octane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3S,5R,7R)-3-(3,4-dichlorophenyl)-7-hydroxy-8-methylbicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1S,2S,3S,5R,7R)-3-(3,4-dichlorophenyl)-7-hydroxy-8-methylbicyclo[3.2.1]octane-2-carboxylate (CID 102065744) is methyl (1S,2S,3S,5R,7R)-3-(3,4-dichlorophenyl)-7-hydroxy-8-methylbicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,3S,5R,7R)-3-(3,4-dichlorophenyl)-7-hydroxy-8-methylbicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1S,2S,3S,5R,7R)-3-(3,4-dichlorophenyl)-7-hydroxy-8-methylbicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@@H]1[C@@H]2C(C)[C@@H](C[C@H]2O)C[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl (1S,2S,3S,5R,7R)-3-(3,4-dichlorophenyl)-7-hydroxy-8-methylbicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is PECJMPCTSKKYPO-JUNOULOASA-N. The full InChI is InChI=1S/C17H20Cl2O3/c1-8-10-5-11(9-3-4-12(18)13(19)6-9)16(17(21)22-2)15(8)14(20)7-10/h3-4,6,8,10-11,14-16,20H,5,7H2,1-2H3/t8?,10-,11-,14-,15-,16+/m1/s1.
What are the key properties of methyl (1S,2S,3S,5R,7R)-3-(3,4-dichlorophenyl)-7-hydroxy-8-methylbicyclo[3.2.1]octane-2-carboxylate?
methyl (1S,2S,3S,5R,7R)-3-(3,4-dichlorophenyl)-7-hydroxy-8-methylbicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 343.25 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3S,5R,7R)-3-(3,4-dichlorophenyl)-7-hydroxy-8-methylbicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 102065744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).