(1R,4aS,7R,8aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one

C15H24O2 — CID 15601418

IUPAC(1R,4aS,7R,8aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
SMILESC[C@H]1C(=O)C=C[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12
InChIInChI=1S/C15H24O2/c1-10-12-9-11(14(2,3)17)5-7-15(12,4)8-6-13(10)16/h6,8,10-12,17H,5,7,9H2,1-4H3/t10-,11-,12+,15+/m1/s1
InChIKeyMSSWKGZMPUXALD-FJJYHAOUSA-N
MW236.35 g/mol
LogP2.95
Rot. Bonds1

About (1R,4aS,7R,8aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one

(1R,4aS,7R,8aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one (PubChem CID 15601418) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (1R,4aS,7R,8aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(1R,4aS,7R,8aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
PubChem CID15601418
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(1R,4aS,7R,8aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
SMILESC[C@H]1C(=O)C=C[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12
InChIInChI=1S/C15H24O2/c1-10-12-9-11(14(2,3)17)5-7-15(12,4)8-6-13(10)16/h6,8,10-12,17H,5,7,9H2,1-4H3/t10-,11-,12+,15+/m1/s1
InChIKeyMSSWKGZMPUXALD-FJJYHAOUSA-N
XLogP2.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,7R,8aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one?
The IUPAC name of (1R,4aS,7R,8aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one (CID 15601418) is (1R,4aS,7R,8aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one.
What is the SMILES notation for (1R,4aS,7R,8aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one?
The canonical SMILES for (1R,4aS,7R,8aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one is C[C@H]1C(=O)C=C[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12.
What is the InChIKey of (1R,4aS,7R,8aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one?
The InChIKey is MSSWKGZMPUXALD-FJJYHAOUSA-N. The full InChI is InChI=1S/C15H24O2/c1-10-12-9-11(14(2,3)17)5-7-15(12,4)8-6-13(10)16/h6,8,10-12,17H,5,7,9H2,1-4H3/t10-,11-,12+,15+/m1/s1.
What are the key properties of (1R,4aS,7R,8aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one?
(1R,4aS,7R,8aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one has a molecular weight of 236.35 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,7R,8aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one is sourced from PubChem (CID 15601418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).