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

C16H28O2 — CID 11586888

IUPAC(1R,3aR,4R,6S,7aR)-4,6,7a-trimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
SMILESC[C@H]1C[C@]2(C)[C@H](CC[C@H]2OC(C)(C)C)[C@@H](C)C1=O
InChIInChI=1S/C16H28O2/c1-10-9-16(6)12(11(2)14(10)17)7-8-13(16)18-15(3,4)5/h10-13H,7-9H2,1-6H3/t10-,11+,12+,13+,16+/m0/s1
InChIKeyGYDICFWMPTXVEK-OSXOSPNDSA-N
MW252.40 g/mol
LogP3.83
Rot. Bonds1

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

(1R,3aR,4R,6S,7aR)-4,6,7a-trimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one (PubChem CID 11586888) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is (1R,3aR,4R,6S,7aR)-4,6,7a-trimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one.

Molecular Properties

Compound Name(1R,3aR,4R,6S,7aR)-4,6,7a-trimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
PubChem CID11586888
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name(1R,3aR,4R,6S,7aR)-4,6,7a-trimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
SMILESC[C@H]1C[C@]2(C)[C@H](CC[C@H]2OC(C)(C)C)[C@@H](C)C1=O
InChIInChI=1S/C16H28O2/c1-10-9-16(6)12(11(2)14(10)17)7-8-13(16)18-15(3,4)5/h10-13H,7-9H2,1-6H3/t10-,11+,12+,13+,16+/m0/s1
InChIKeyGYDICFWMPTXVEK-OSXOSPNDSA-N
XLogP3.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,3aR,4R,6S,7aR)-4,6,7a-trimethyl-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,6S,7aR)-4,6,7a-trimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The IUPAC name of (1R,3aR,4R,6S,7aR)-4,6,7a-trimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one (CID 11586888) is (1R,3aR,4R,6S,7aR)-4,6,7a-trimethyl-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,6S,7aR)-4,6,7a-trimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The canonical SMILES for (1R,3aR,4R,6S,7aR)-4,6,7a-trimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one is C[C@H]1C[C@]2(C)[C@H](CC[C@H]2OC(C)(C)C)[C@@H](C)C1=O.
What is the InChIKey of (1R,3aR,4R,6S,7aR)-4,6,7a-trimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The InChIKey is GYDICFWMPTXVEK-OSXOSPNDSA-N. The full InChI is InChI=1S/C16H28O2/c1-10-9-16(6)12(11(2)14(10)17)7-8-13(16)18-15(3,4)5/h10-13H,7-9H2,1-6H3/t10-,11+,12+,13+,16+/m0/s1.
What are the key properties of (1R,3aR,4R,6S,7aR)-4,6,7a-trimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
(1R,3aR,4R,6S,7aR)-4,6,7a-trimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one has a molecular weight of 252.40 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4R,6S,7aR)-4,6,7a-trimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one is sourced from PubChem (CID 11586888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).