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

C15H22O2 — CID 102239813

IUPAC(6R,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,6,7,8-tetrahydronaphthalen-2-one
SMILESCC1=CC(=O)C[C@]2(C)CC[C@@H](C(C)(C)O)C=C12
InChIInChI=1S/C15H22O2/c1-10-7-12(16)9-15(4)6-5-11(8-13(10)15)14(2,3)17/h7-8,11,17H,5-6,9H2,1-4H3/t11-,15+/m1/s1
InChIKeyBCAFBFZQLANMLN-ABAIWWIYSA-N
MW234.34 g/mol
LogP3.02
Rot. Bonds1

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

(6R,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,6,7,8-tetrahydronaphthalen-2-one (PubChem CID 102239813) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (6R,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,6,7,8-tetrahydronaphthalen-2-one.

Molecular Properties

Compound Name(6R,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,6,7,8-tetrahydronaphthalen-2-one
PubChem CID102239813
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(6R,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,6,7,8-tetrahydronaphthalen-2-one
SMILESCC1=CC(=O)C[C@]2(C)CC[C@@H](C(C)(C)O)C=C12
InChIInChI=1S/C15H22O2/c1-10-7-12(16)9-15(4)6-5-11(8-13(10)15)14(2,3)17/h7-8,11,17H,5-6,9H2,1-4H3/t11-,15+/m1/s1
InChIKeyBCAFBFZQLANMLN-ABAIWWIYSA-N
XLogP3.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6R,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,6,7,8-tetrahydronaphthalen-2-one?
The IUPAC name of (6R,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,6,7,8-tetrahydronaphthalen-2-one (CID 102239813) is (6R,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,6,7,8-tetrahydronaphthalen-2-one.
What is the SMILES notation for (6R,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,6,7,8-tetrahydronaphthalen-2-one?
The canonical SMILES for (6R,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,6,7,8-tetrahydronaphthalen-2-one is CC1=CC(=O)C[C@]2(C)CC[C@@H](C(C)(C)O)C=C12.
What is the InChIKey of (6R,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,6,7,8-tetrahydronaphthalen-2-one?
The InChIKey is BCAFBFZQLANMLN-ABAIWWIYSA-N. The full InChI is InChI=1S/C15H22O2/c1-10-7-12(16)9-15(4)6-5-11(8-13(10)15)14(2,3)17/h7-8,11,17H,5-6,9H2,1-4H3/t11-,15+/m1/s1.
What are the key properties of (6R,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,6,7,8-tetrahydronaphthalen-2-one?
(6R,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,6,7,8-tetrahydronaphthalen-2-one has a molecular weight of 234.34 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,6,7,8-tetrahydronaphthalen-2-one is sourced from PubChem (CID 102239813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).