(2S,7aS)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one

C14H22O2 — CID 22799334

IUPAC(2S,7aS)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCC(C)(C)O[C@@H]1CC2=CC(=O)CC[C@@]2(C)C1
InChIInChI=1S/C14H22O2/c1-13(2,3)16-12-8-10-7-11(15)5-6-14(10,4)9-12/h7,12H,5-6,8-9H2,1-4H3/t12-,14+/m1/s1
InChIKeyROZGBYOSTNTAIX-OCCSQVGLSA-N
MW222.33 g/mol
LogP3.26
Rot. Bonds1

About (2S,7aS)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one

(2S,7aS)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one (PubChem CID 22799334) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (2S,7aS)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name(2S,7aS)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
PubChem CID22799334
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(2S,7aS)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCC(C)(C)O[C@@H]1CC2=CC(=O)CC[C@@]2(C)C1
InChIInChI=1S/C14H22O2/c1-13(2,3)16-12-8-10-7-11(15)5-6-14(10,4)9-12/h7,12H,5-6,8-9H2,1-4H3/t12-,14+/m1/s1
InChIKeyROZGBYOSTNTAIX-OCCSQVGLSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S,7aS)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one with MolForge

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Related Compounds

ethyl 6-oxo-2,3,4,5-tetrahydro-1H-indene-3a-carboxylate
CID 278206
Ethyl 2-(5,5-dimethyl-3-oxocyclohexen-1-yl)acetate
CID 12426131
rel-(1R,7aR)-1-(1,1-Dimethylethoxy)-1,2,3,6,7,7a-hexahydro-7a-methyl-5H-inden-5-one
CID 11127889
5H-Inden-5-one,1-dimethylethoxy)-1,2,3,6,7,7a-hexahydro-7a-methyl-, trans-
CID 317810
(7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) acetate
CID 13033871
7a-(2-Methoxy-ethyl)-1-methyl-1,2,3,6,7,7a-hexahydro-inden-5-one
CID 14467503
(1S,7aS)-1-methoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 14945505
2-[(1S,2S,5Z)-1-methyl-2-[(2-methylpropan-2-yl)oxy]-5-(2-oxoethylidene)cyclopentyl]acetaldehyde
CID 134841645
(1S,7aS)-7a-ethyl-4-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
CID 134895564
(7aR)-7a-(prop-2-enoxymethyl)-2,3,6,7-tetrahydro-1H-inden-5-one
CID 135037598
7-((3,3-dimethyloxiran-2-yl)methyl)-7-methyl-1,2,3,5,6,7-hexahydro-4H-inden-4-one
CID 162786765
7-((3,3-dimethyloxiran-2-yl)methyl)-7-methyl-1,2,3,7-tetrahydro-4H-inden-4-one
CID 162786820

Frequently Asked Questions

What is the IUPAC name of (2S,7aS)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one?
The IUPAC name of (2S,7aS)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one (CID 22799334) is (2S,7aS)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one.
What is the SMILES notation for (2S,7aS)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one?
The canonical SMILES for (2S,7aS)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one is CC(C)(C)O[C@@H]1CC2=CC(=O)CC[C@@]2(C)C1.
What is the InChIKey of (2S,7aS)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one?
The InChIKey is ROZGBYOSTNTAIX-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H22O2/c1-13(2,3)16-12-8-10-7-11(15)5-6-14(10,4)9-12/h7,12H,5-6,8-9H2,1-4H3/t12-,14+/m1/s1.
What are the key properties of (2S,7aS)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one?
(2S,7aS)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one has a molecular weight of 222.33 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7aS)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 22799334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).