(2S,4aR,8aR)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one

C15H24O — CID 71587143

IUPAC(2S,4aR,8aR)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
SMILESCC1=CCC[C@]2(C)CC[C@@H](C(C)C)C(=O)[C@@H]12
InChIInChI=1S/C15H24O/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h6,10,12-13H,5,7-9H2,1-4H3/t12-,13+,15+/m0/s1
InChIKeyOUIUORSUNABXEN-GZBFAFLISA-N
MW220.36 g/mol
LogP3.98
Rot. Bonds1

About (2S,4aR,8aR)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one

(2S,4aR,8aR)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one (PubChem CID 71587143) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (2S,4aR,8aR)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one.

Molecular Properties

Compound Name(2S,4aR,8aR)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
PubChem CID71587143
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(2S,4aR,8aR)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
SMILESCC1=CCC[C@]2(C)CC[C@@H](C(C)C)C(=O)[C@@H]12
InChIInChI=1S/C15H24O/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h6,10,12-13H,5,7-9H2,1-4H3/t12-,13+,15+/m0/s1
InChIKeyOUIUORSUNABXEN-GZBFAFLISA-N
XLogP3.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,8aR)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one?
The IUPAC name of (2S,4aR,8aR)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one (CID 71587143) is (2S,4aR,8aR)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one.
What is the SMILES notation for (2S,4aR,8aR)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one?
The canonical SMILES for (2S,4aR,8aR)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one is CC1=CCC[C@]2(C)CC[C@@H](C(C)C)C(=O)[C@@H]12.
What is the InChIKey of (2S,4aR,8aR)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one?
The InChIKey is OUIUORSUNABXEN-GZBFAFLISA-N. The full InChI is InChI=1S/C15H24O/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h6,10,12-13H,5,7-9H2,1-4H3/t12-,13+,15+/m0/s1.
What are the key properties of (2S,4aR,8aR)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one?
(2S,4aR,8aR)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one has a molecular weight of 220.36 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,8aR)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one is sourced from PubChem (CID 71587143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).