(1S,7aS)-4,4,7a-trimethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,6,7-tetrahydroinden-5-one

C16H26O2 — CID 11747077

IUPAC(1S,7aS)-4,4,7a-trimethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,6,7-tetrahydroinden-5-one
SMILESCC(C)(C)O[C@H]1CC=C2C(C)(C)C(=O)CC[C@@]21C
InChIInChI=1S/C16H26O2/c1-14(2,3)18-13-8-7-11-15(4,5)12(17)9-10-16(11,13)6/h7,13H,8-10H2,1-6H3/t13-,16-/m0/s1
InChIKeyUFWAOGNNWXUECR-BBRMVZONSA-N
MW250.38 g/mol
LogP3.90
Rot. Bonds1

About (1S,7aS)-4,4,7a-trimethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,6,7-tetrahydroinden-5-one

(1S,7aS)-4,4,7a-trimethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,6,7-tetrahydroinden-5-one (PubChem CID 11747077) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is (1S,7aS)-4,4,7a-trimethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,6,7-tetrahydroinden-5-one.

Molecular Properties

Compound Name(1S,7aS)-4,4,7a-trimethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,6,7-tetrahydroinden-5-one
PubChem CID11747077
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name(1S,7aS)-4,4,7a-trimethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,6,7-tetrahydroinden-5-one
SMILESCC(C)(C)O[C@H]1CC=C2C(C)(C)C(=O)CC[C@@]21C
InChIInChI=1S/C16H26O2/c1-14(2,3)18-13-8-7-11-15(4,5)12(17)9-10-16(11,13)6/h7,13H,8-10H2,1-6H3/t13-,16-/m0/s1
InChIKeyUFWAOGNNWXUECR-BBRMVZONSA-N
XLogP3.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

rel-(4aR,5R)-5-(1,1-Dimethylethoxy)-4,4a,5,6,7,8-hexahydro-4a-methyl-2(3H)-naphthalenone
CID 6543862
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
(1S,7aS)-7a-ethyl-4-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
CID 134895564
(1R,7aR)-1-(tert-butoxy)-7a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-5-one
CID 12560820
(1R,7aR)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
CID 22791076
(7aS)-4-but-3-enyl-2,7a-dimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
CID 22816081
(7aS)-4-but-3-enyl-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
CID 22816085
1-But-3-enyl-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 23462550
4-but-3-enyl-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
CID 23462551
(1S,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
CID 24806185
(4aS)-1-but-3-enyl-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 56613995

Frequently Asked Questions

What is the IUPAC name of (1S,7aS)-4,4,7a-trimethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,6,7-tetrahydroinden-5-one?
The IUPAC name of (1S,7aS)-4,4,7a-trimethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,6,7-tetrahydroinden-5-one (CID 11747077) is (1S,7aS)-4,4,7a-trimethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,6,7-tetrahydroinden-5-one.
What is the SMILES notation for (1S,7aS)-4,4,7a-trimethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,6,7-tetrahydroinden-5-one?
The canonical SMILES for (1S,7aS)-4,4,7a-trimethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,6,7-tetrahydroinden-5-one is CC(C)(C)O[C@H]1CC=C2C(C)(C)C(=O)CC[C@@]21C.
What is the InChIKey of (1S,7aS)-4,4,7a-trimethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,6,7-tetrahydroinden-5-one?
The InChIKey is UFWAOGNNWXUECR-BBRMVZONSA-N. The full InChI is InChI=1S/C16H26O2/c1-14(2,3)18-13-8-7-11-15(4,5)12(17)9-10-16(11,13)6/h7,13H,8-10H2,1-6H3/t13-,16-/m0/s1.
What are the key properties of (1S,7aS)-4,4,7a-trimethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,6,7-tetrahydroinden-5-one?
(1S,7aS)-4,4,7a-trimethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,6,7-tetrahydroinden-5-one has a molecular weight of 250.38 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7aS)-4,4,7a-trimethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,6,7-tetrahydroinden-5-one is sourced from PubChem (CID 11747077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).