(1S,2R,3R,5R)-3-chloro-2-(methoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptane

C11H19ClO — CID 130926081

IUPAC(1S,2R,3R,5R)-3-chloro-2-(methoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptane
SMILESCOC[C@@H]1[C@H](Cl)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C11H19ClO/c1-11(2)7-4-9(11)8(6-13-3)10(12)5-7/h7-10H,4-6H2,1-3H3/t7-,8+,9+,10-/m1/s1
InChIKeyOEYOAHNDNMZPFM-XFWSIPNHSA-N
MW202.72 g/mol
LogP2.92
Rot. Bonds2

About (1S,2R,3R,5R)-3-chloro-2-(methoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptane

(1S,2R,3R,5R)-3-chloro-2-(methoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptane (PubChem CID 130926081) has the molecular formula C11H19ClO and a molecular weight of 202.72 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-chloro-2-(methoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(1S,2R,3R,5R)-3-chloro-2-(methoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptane
PubChem CID130926081
Molecular FormulaC11H19ClO
Molecular Weight202.72 g/mol
Exact Mass202.11
IUPAC Name(1S,2R,3R,5R)-3-chloro-2-(methoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptane
SMILESCOC[C@@H]1[C@H](Cl)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C11H19ClO/c1-11(2)7-4-9(11)8(6-13-3)10(12)5-7/h7-10H,4-6H2,1-3H3/t7-,8+,9+,10-/m1/s1
InChIKeyOEYOAHNDNMZPFM-XFWSIPNHSA-N
XLogP2.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.72
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-3-chloro-2-(methoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptane?
The IUPAC name of (1S,2R,3R,5R)-3-chloro-2-(methoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptane (CID 130926081) is (1S,2R,3R,5R)-3-chloro-2-(methoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptane.
What is the SMILES notation for (1S,2R,3R,5R)-3-chloro-2-(methoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptane?
The canonical SMILES for (1S,2R,3R,5R)-3-chloro-2-(methoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptane is COC[C@@H]1[C@H](Cl)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (1S,2R,3R,5R)-3-chloro-2-(methoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptane?
The InChIKey is OEYOAHNDNMZPFM-XFWSIPNHSA-N. The full InChI is InChI=1S/C11H19ClO/c1-11(2)7-4-9(11)8(6-13-3)10(12)5-7/h7-10H,4-6H2,1-3H3/t7-,8+,9+,10-/m1/s1.
What are the key properties of (1S,2R,3R,5R)-3-chloro-2-(methoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptane?
(1S,2R,3R,5R)-3-chloro-2-(methoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptane has a molecular weight of 202.72 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-3-chloro-2-(methoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptane is sourced from PubChem (CID 130926081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).