methyl (1S,2R,3R,5S,6S)-3-(3,4-dichlorophenyl)-6-methoxy-8-methylbicyclo[3.2.1]octane-2-carboxylate

C18H22Cl2O3 — CID 102065753

IUPACmethyl (1S,2R,3R,5S,6S)-3-(3,4-dichlorophenyl)-6-methoxy-8-methylbicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2ccc(Cl)c(Cl)c2)C[C@H]2C(C)[C@@H]1C[C@@H]2OC
InChIInChI=1S/C18H22Cl2O3/c1-9-11-7-13(10-4-5-14(19)15(20)6-10)17(18(21)23-3)12(9)8-16(11)22-2/h4-6,9,11-13,16-17H,7-8H2,1-3H3/t9?,11-,12-,13-,16-,17+/m0/s1
InChIKeyZZFQVRGIADSDKU-OYEAXBOGSA-N
MW357.28 g/mol
LogP4.56
Rot. Bonds3

About methyl (1S,2R,3R,5S,6S)-3-(3,4-dichlorophenyl)-6-methoxy-8-methylbicyclo[3.2.1]octane-2-carboxylate

methyl (1S,2R,3R,5S,6S)-3-(3,4-dichlorophenyl)-6-methoxy-8-methylbicyclo[3.2.1]octane-2-carboxylate (PubChem CID 102065753) has the molecular formula C18H22Cl2O3 and a molecular weight of 357.28 g/mol. Its IUPAC name is methyl (1S,2R,3R,5S,6S)-3-(3,4-dichlorophenyl)-6-methoxy-8-methylbicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3R,5S,6S)-3-(3,4-dichlorophenyl)-6-methoxy-8-methylbicyclo[3.2.1]octane-2-carboxylate
PubChem CID102065753
Molecular FormulaC18H22Cl2O3
Molecular Weight357.28 g/mol
Exact Mass356.09
IUPAC Namemethyl (1S,2R,3R,5S,6S)-3-(3,4-dichlorophenyl)-6-methoxy-8-methylbicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2ccc(Cl)c(Cl)c2)C[C@H]2C(C)[C@@H]1C[C@@H]2OC
InChIInChI=1S/C18H22Cl2O3/c1-9-11-7-13(10-4-5-14(19)15(20)6-10)17(18(21)23-3)12(9)8-16(11)22-2/h4-6,9,11-13,16-17H,7-8H2,1-3H3/t9?,11-,12-,13-,16-,17+/m0/s1
InChIKeyZZFQVRGIADSDKU-OYEAXBOGSA-N
XLogP4.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1S,2R,3R,5S,6S)-3-(3,4-dichlorophenyl)-6-methoxy-8-methylbicyclo[3.2.1]octane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3R,5S,6S)-3-(3,4-dichlorophenyl)-6-methoxy-8-methylbicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1S,2R,3R,5S,6S)-3-(3,4-dichlorophenyl)-6-methoxy-8-methylbicyclo[3.2.1]octane-2-carboxylate (CID 102065753) is methyl (1S,2R,3R,5S,6S)-3-(3,4-dichlorophenyl)-6-methoxy-8-methylbicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1S,2R,3R,5S,6S)-3-(3,4-dichlorophenyl)-6-methoxy-8-methylbicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1S,2R,3R,5S,6S)-3-(3,4-dichlorophenyl)-6-methoxy-8-methylbicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@H]1[C@H](c2ccc(Cl)c(Cl)c2)C[C@H]2C(C)[C@@H]1C[C@@H]2OC.
What is the InChIKey of methyl (1S,2R,3R,5S,6S)-3-(3,4-dichlorophenyl)-6-methoxy-8-methylbicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is ZZFQVRGIADSDKU-OYEAXBOGSA-N. The full InChI is InChI=1S/C18H22Cl2O3/c1-9-11-7-13(10-4-5-14(19)15(20)6-10)17(18(21)23-3)12(9)8-16(11)22-2/h4-6,9,11-13,16-17H,7-8H2,1-3H3/t9?,11-,12-,13-,16-,17+/m0/s1.
What are the key properties of methyl (1S,2R,3R,5S,6S)-3-(3,4-dichlorophenyl)-6-methoxy-8-methylbicyclo[3.2.1]octane-2-carboxylate?
methyl (1S,2R,3R,5S,6S)-3-(3,4-dichlorophenyl)-6-methoxy-8-methylbicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 357.28 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3R,5S,6S)-3-(3,4-dichlorophenyl)-6-methoxy-8-methylbicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 102065753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).