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

C15H24O2 — CID 12017635

IUPAC(4aR,6R,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC1=CC(=O)C[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12
InChIInChI=1S/C15H24O2/c1-10-7-12(16)9-15(4)6-5-11(8-13(10)15)14(2,3)17/h7,11,13,17H,5-6,8-9H2,1-4H3/t11-,13+,15+/m1/s1
InChIKeyFHYDKOXNQTYJEV-ZLDLUXBVSA-N
MW236.35 g/mol
LogP3.10
Rot. Bonds1

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

(4aR,6R,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 12017635) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (4aR,6R,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aR,6R,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID12017635
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(4aR,6R,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC1=CC(=O)C[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12
InChIInChI=1S/C15H24O2/c1-10-7-12(16)9-15(4)6-5-11(8-13(10)15)14(2,3)17/h7,11,13,17H,5-6,8-9H2,1-4H3/t11-,13+,15+/m1/s1
InChIKeyFHYDKOXNQTYJEV-ZLDLUXBVSA-N
XLogP3.10
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 ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,6R,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (4aR,6R,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one (CID 12017635) is (4aR,6R,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aR,6R,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (4aR,6R,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one is CC1=CC(=O)C[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12.
What is the InChIKey of (4aR,6R,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is FHYDKOXNQTYJEV-ZLDLUXBVSA-N. The full InChI is InChI=1S/C15H24O2/c1-10-7-12(16)9-15(4)6-5-11(8-13(10)15)14(2,3)17/h7,11,13,17H,5-6,8-9H2,1-4H3/t11-,13+,15+/m1/s1.
What are the key properties of (4aR,6R,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one?
(4aR,6R,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 236.35 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 12017635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).