7a-methyl-4-(phenylmethoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one

C18H22O2 — CID 123639996

IUPAC7a-methyl-4-(phenylmethoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCC12CCCC1=C(COCc1ccccc1)C(=O)CC2
InChIInChI=1S/C18H22O2/c1-18-10-5-8-16(18)15(17(19)9-11-18)13-20-12-14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3
InChIKeyZKTCAUIESPHXKE-UHFFFAOYSA-N
MW270.37 g/mol
LogP4.05
Rot. Bonds4

About 7a-methyl-4-(phenylmethoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one

7a-methyl-4-(phenylmethoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one (PubChem CID 123639996) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is 7a-methyl-4-(phenylmethoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name7a-methyl-4-(phenylmethoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one
PubChem CID123639996
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name7a-methyl-4-(phenylmethoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCC12CCCC1=C(COCc1ccccc1)C(=O)CC2
InChIInChI=1S/C18H22O2/c1-18-10-5-8-16(18)15(17(19)9-11-18)13-20-12-14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3
InChIKeyZKTCAUIESPHXKE-UHFFFAOYSA-N
XLogP4.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(7'aR)-7'a-methyl-4'-(phenylmethoxymethyl)spiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 118179616
3-(phenylmethoxymethyl)-1,4,5,6,7,7a-hexahydroinden-2-one
CID 100982876
2-methoxy-2-(phenylmethoxymethyl)cyclopentan-1-one
CID 175604739
ethane;phenylmethoxymethylbenzene
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CID 66734377
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CID 11379955
acetic acid;phenylmethoxymethylbenzene
CID 175214238
(8aR)-8a-methyl-5-(phenylsulfanylmethyl)-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
CID 95565487
(2S)-2-methyl-2-(4-phenylmethoxybutyl)cyclohexan-1-one
CID 102124068
dimethyltin;phenylmethoxymethylbenzene
CID 87392963
N-methylmethanamine;phenylmethoxymethylbenzene
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(2,2,6,6-tetramethylcyclohexyl)oxymethylbenzene
CID 121352123

Frequently Asked Questions

What is the IUPAC name of 7a-methyl-4-(phenylmethoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one?
The IUPAC name of 7a-methyl-4-(phenylmethoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one (CID 123639996) is 7a-methyl-4-(phenylmethoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one.
What is the SMILES notation for 7a-methyl-4-(phenylmethoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one?
The canonical SMILES for 7a-methyl-4-(phenylmethoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one is CC12CCCC1=C(COCc1ccccc1)C(=O)CC2.
What is the InChIKey of 7a-methyl-4-(phenylmethoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one?
The InChIKey is ZKTCAUIESPHXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2/c1-18-10-5-8-16(18)15(17(19)9-11-18)13-20-12-14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3.
What are the key properties of 7a-methyl-4-(phenylmethoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one?
7a-methyl-4-(phenylmethoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one has a molecular weight of 270.37 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methyl-4-(phenylmethoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 123639996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).