(1R,4R,6S)-6-chloro-4-(phenylmethoxymethyl)bicyclo[2.2.1]heptan-2-one

C15H17ClO2 — CID 70596045

IUPAC(1R,4R,6S)-6-chloro-4-(phenylmethoxymethyl)bicyclo[2.2.1]heptan-2-one
SMILESO=C1C[C@]2(COCc3ccccc3)C[C@H]1[C@@H](Cl)C2
InChIInChI=1S/C15H17ClO2/c16-13-7-15(6-12(13)14(17)8-15)10-18-9-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13-,15-/m0/s1
InChIKeyHSMTWSULFUXCHB-YDHLFZDLSA-N
MW264.75 g/mol
LogP3.18
Rot. Bonds4

About (1R,4R,6S)-6-chloro-4-(phenylmethoxymethyl)bicyclo[2.2.1]heptan-2-one

(1R,4R,6S)-6-chloro-4-(phenylmethoxymethyl)bicyclo[2.2.1]heptan-2-one (PubChem CID 70596045) has the molecular formula C15H17ClO2 and a molecular weight of 264.75 g/mol. Its IUPAC name is (1R,4R,6S)-6-chloro-4-(phenylmethoxymethyl)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4R,6S)-6-chloro-4-(phenylmethoxymethyl)bicyclo[2.2.1]heptan-2-one
PubChem CID70596045
Molecular FormulaC15H17ClO2
Molecular Weight264.75 g/mol
Exact Mass264.09
IUPAC Name(1R,4R,6S)-6-chloro-4-(phenylmethoxymethyl)bicyclo[2.2.1]heptan-2-one
SMILESO=C1C[C@]2(COCc3ccccc3)C[C@H]1[C@@H](Cl)C2
InChIInChI=1S/C15H17ClO2/c16-13-7-15(6-12(13)14(17)8-15)10-18-9-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13-,15-/m0/s1
InChIKeyHSMTWSULFUXCHB-YDHLFZDLSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.75
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cis-(2S,3S)-3-hydroxy-2-methyl-2-(phenylmethoxymethyl)cyclopentan-1-one
CID 11230049
dichloromethane;phenylmethoxymethylbenzene
CID 174530379
CID 66734377
CID 66734377
3-chloro-3-methyl-6-(phenylmethoxymethyl)spiro[3.3]heptan-2-one
CID 143443709
ethane;phenylmethoxymethylbenzene
CID 90943549
disodium;phenylmethoxymethylbenzene;sulfate
CID 70513406
5-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 172801831
3-[1-(chloromethyl)-2-methylcyclopropyl]propoxymethylbenzene
CID 165445447
[(1S,2S)-2-methyl-4,4-bis(phenylmethoxymethyl)cyclopentyl]methanol
CID 15473516
1,3-diphenyl-3-(phenylmethoxymethyl)cyclobutan-1-ol
CID 135017707
2-phenyl-1-(phenylmethoxymethyl)bicyclo[1.1.1]pentane
CID 176808161
methyl 4-tert-butyl-1-(phenylmethoxymethyl)cyclohexane-1-carboxylate
CID 118337335

Frequently Asked Questions

What is the IUPAC name of (1R,4R,6S)-6-chloro-4-(phenylmethoxymethyl)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,4R,6S)-6-chloro-4-(phenylmethoxymethyl)bicyclo[2.2.1]heptan-2-one (CID 70596045) is (1R,4R,6S)-6-chloro-4-(phenylmethoxymethyl)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,4R,6S)-6-chloro-4-(phenylmethoxymethyl)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,4R,6S)-6-chloro-4-(phenylmethoxymethyl)bicyclo[2.2.1]heptan-2-one is O=C1C[C@]2(COCc3ccccc3)C[C@H]1[C@@H](Cl)C2.
What is the InChIKey of (1R,4R,6S)-6-chloro-4-(phenylmethoxymethyl)bicyclo[2.2.1]heptan-2-one?
The InChIKey is HSMTWSULFUXCHB-YDHLFZDLSA-N. The full InChI is InChI=1S/C15H17ClO2/c16-13-7-15(6-12(13)14(17)8-15)10-18-9-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13-,15-/m0/s1.
What are the key properties of (1R,4R,6S)-6-chloro-4-(phenylmethoxymethyl)bicyclo[2.2.1]heptan-2-one?
(1R,4R,6S)-6-chloro-4-(phenylmethoxymethyl)bicyclo[2.2.1]heptan-2-one has a molecular weight of 264.75 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,6S)-6-chloro-4-(phenylmethoxymethyl)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 70596045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).