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

C15H26O2 — CID 11665879

IUPAC(1R,3aR,4R,7aR)-4,7a-dimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
SMILESC[C@H]1C(=O)CC[C@]2(C)[C@@H]1CC[C@H]2OC(C)(C)C
InChIInChI=1S/C15H26O2/c1-10-11-6-7-13(17-14(2,3)4)15(11,5)9-8-12(10)16/h10-11,13H,6-9H2,1-5H3/t10-,11-,13-,15-/m1/s1
InChIKeyBKENTPNDWVVRHQ-NLRBGTRBSA-N
MW238.37 g/mol
LogP3.59
Rot. Bonds1

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

(1R,3aR,4R,7aR)-4,7a-dimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one (PubChem CID 11665879) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (1R,3aR,4R,7aR)-4,7a-dimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one.

Molecular Properties

Compound Name(1R,3aR,4R,7aR)-4,7a-dimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
PubChem CID11665879
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(1R,3aR,4R,7aR)-4,7a-dimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
SMILESC[C@H]1C(=O)CC[C@]2(C)[C@@H]1CC[C@H]2OC(C)(C)C
InChIInChI=1S/C15H26O2/c1-10-11-6-7-13(17-14(2,3)4)15(11,5)9-8-12(10)16/h10-11,13H,6-9H2,1-5H3/t10-,11-,13-,15-/m1/s1
InChIKeyBKENTPNDWVVRHQ-NLRBGTRBSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,3aR,4R,7aR)-4,7a-dimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4R,7aR)-4,7a-dimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The IUPAC name of (1R,3aR,4R,7aR)-4,7a-dimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one (CID 11665879) is (1R,3aR,4R,7aR)-4,7a-dimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one.
What is the SMILES notation for (1R,3aR,4R,7aR)-4,7a-dimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The canonical SMILES for (1R,3aR,4R,7aR)-4,7a-dimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one is C[C@H]1C(=O)CC[C@]2(C)[C@@H]1CC[C@H]2OC(C)(C)C.
What is the InChIKey of (1R,3aR,4R,7aR)-4,7a-dimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The InChIKey is BKENTPNDWVVRHQ-NLRBGTRBSA-N. The full InChI is InChI=1S/C15H26O2/c1-10-11-6-7-13(17-14(2,3)4)15(11,5)9-8-12(10)16/h10-11,13H,6-9H2,1-5H3/t10-,11-,13-,15-/m1/s1.
What are the key properties of (1R,3aR,4R,7aR)-4,7a-dimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
(1R,3aR,4R,7aR)-4,7a-dimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one has a molecular weight of 238.37 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4R,7aR)-4,7a-dimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one is sourced from PubChem (CID 11665879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).