(1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one

C14H24O2 — CID 10105046

IUPAC(1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
SMILESCC(C)(C)O[C@H]1CC[C@@H]2CC(=O)CC[C@@]21C
InChIInChI=1S/C14H24O2/c1-13(2,3)16-12-6-5-10-9-11(15)7-8-14(10,12)4/h10,12H,5-9H2,1-4H3/t10-,12+,14+/m1/s1
InChIKeyIXUUCALVGGVBGX-OSMZGAPFSA-N
MW224.34 g/mol
LogP3.34
Rot. Bonds1

About (1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one

(1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one (PubChem CID 10105046) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one.

Molecular Properties

Compound Name(1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
PubChem CID10105046
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
SMILESCC(C)(C)O[C@H]1CC[C@@H]2CC(=O)CC[C@@]21C
InChIInChI=1S/C14H24O2/c1-13(2,3)16-12-6-5-10-9-11(15)7-8-14(10,12)4/h10,12H,5-9H2,1-4H3/t10-,12+,14+/m1/s1
InChIKeyIXUUCALVGGVBGX-OSMZGAPFSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The IUPAC name of (1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one (CID 10105046) is (1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one.
What is the SMILES notation for (1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The canonical SMILES for (1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one is CC(C)(C)O[C@H]1CC[C@@H]2CC(=O)CC[C@@]21C.
What is the InChIKey of (1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The InChIKey is IXUUCALVGGVBGX-OSMZGAPFSA-N. The full InChI is InChI=1S/C14H24O2/c1-13(2,3)16-12-6-5-10-9-11(15)7-8-14(10,12)4/h10,12H,5-9H2,1-4H3/t10-,12+,14+/m1/s1.
What are the key properties of (1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
(1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one has a molecular weight of 224.34 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one is sourced from PubChem (CID 10105046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).