3-(phenylmethoxymethyl)-1,4,5,6,7,7a-hexahydroinden-2-one

C17H20O2 — CID 100982876

IUPAC3-(phenylmethoxymethyl)-1,4,5,6,7,7a-hexahydroinden-2-one
SMILESO=C1CC2CCCCC2=C1COCc1ccccc1
InChIInChI=1S/C17H20O2/c18-17-10-14-8-4-5-9-15(14)16(17)12-19-11-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2
InChIKeyVXCOKRNDTKVVQD-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.66
Rot. Bonds4

About 3-(phenylmethoxymethyl)-1,4,5,6,7,7a-hexahydroinden-2-one

3-(phenylmethoxymethyl)-1,4,5,6,7,7a-hexahydroinden-2-one (PubChem CID 100982876) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is 3-(phenylmethoxymethyl)-1,4,5,6,7,7a-hexahydroinden-2-one.

Molecular Properties

Compound Name3-(phenylmethoxymethyl)-1,4,5,6,7,7a-hexahydroinden-2-one
PubChem CID100982876
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Name3-(phenylmethoxymethyl)-1,4,5,6,7,7a-hexahydroinden-2-one
SMILESO=C1CC2CCCCC2=C1COCc1ccccc1
InChIInChI=1S/C17H20O2/c18-17-10-14-8-4-5-9-15(14)16(17)12-19-11-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2
InChIKeyVXCOKRNDTKVVQD-UHFFFAOYSA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(phenylmethoxymethyl)-1,4,5,6,7,7a-hexahydroinden-2-one with MolForge

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

Launch Full Analysis

Related Compounds

3-propyl-1,4,5,6,7,7a-hexahydroinden-2-one
CID 102337325
2-(2-phenylmethoxyethyl)cyclohexan-1-one
CID 561952
7a-methyl-4-(phenylmethoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one
CID 123639996
7-(phenylmethoxymethyl)oxepan-2-one
CID 75080085
3-cyclopentyl-2-(4-phenylmethoxyphenyl)cyclopent-2-en-1-one
CID 66879244
5-(phenylmethoxymethyl)cyclooctan-1-one
CID 10900938
CID 66734377
CID 66734377
benzyl N-[(1S)-2-oxocyclohexyl]carbamate
CID 14219049
3-(phenylmethoxymethyl)cyclobutan-1-one
CID 11819850
3,4-diphenyl-2,5-bis[4-(phenylmethoxymethyl)phenyl]cyclopenta-2,4-dien-1-one
CID 102275235
benzyl (1S)-2-oxocyclohexane-1-carboxylate
CID 69403132
ethane;phenylmethoxymethylbenzene
CID 90943549

Frequently Asked Questions

What is the IUPAC name of 3-(phenylmethoxymethyl)-1,4,5,6,7,7a-hexahydroinden-2-one?
The IUPAC name of 3-(phenylmethoxymethyl)-1,4,5,6,7,7a-hexahydroinden-2-one (CID 100982876) is 3-(phenylmethoxymethyl)-1,4,5,6,7,7a-hexahydroinden-2-one.
What is the SMILES notation for 3-(phenylmethoxymethyl)-1,4,5,6,7,7a-hexahydroinden-2-one?
The canonical SMILES for 3-(phenylmethoxymethyl)-1,4,5,6,7,7a-hexahydroinden-2-one is O=C1CC2CCCCC2=C1COCc1ccccc1.
What is the InChIKey of 3-(phenylmethoxymethyl)-1,4,5,6,7,7a-hexahydroinden-2-one?
The InChIKey is VXCOKRNDTKVVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2/c18-17-10-14-8-4-5-9-15(14)16(17)12-19-11-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2.
What are the key properties of 3-(phenylmethoxymethyl)-1,4,5,6,7,7a-hexahydroinden-2-one?
3-(phenylmethoxymethyl)-1,4,5,6,7,7a-hexahydroinden-2-one has a molecular weight of 256.34 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenylmethoxymethyl)-1,4,5,6,7,7a-hexahydroinden-2-one is sourced from PubChem (CID 100982876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).