(4aR,5S,7R,8aR)-4a,5-dimethyl-7-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one

C15H22O — CID 102400968

IUPAC(4aR,5S,7R,8aR)-4a,5-dimethyl-7-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
SMILESC=C(C)[C@H]1C[C@@H]2CC(=O)C=C[C@]2(C)[C@@H](C)C1
InChIInChI=1S/C15H22O/c1-10(2)12-7-11(3)15(4)6-5-14(16)9-13(15)8-12/h5-6,11-13H,1,7-9H2,2-4H3/t11-,12+,13+,15+/m0/s1
InChIKeyWYHSEUMHLNOXEB-KYEXWDHISA-N
MW218.34 g/mol
LogP3.76
Rot. Bonds1

About (4aR,5S,7R,8aR)-4a,5-dimethyl-7-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one

(4aR,5S,7R,8aR)-4a,5-dimethyl-7-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one (PubChem CID 102400968) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (4aR,5S,7R,8aR)-4a,5-dimethyl-7-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aR,5S,7R,8aR)-4a,5-dimethyl-7-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
PubChem CID102400968
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(4aR,5S,7R,8aR)-4a,5-dimethyl-7-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
SMILESC=C(C)[C@H]1C[C@@H]2CC(=O)C=C[C@]2(C)[C@@H](C)C1
InChIInChI=1S/C15H22O/c1-10(2)12-7-11(3)15(4)6-5-14(16)9-13(15)8-12/h5-6,11-13H,1,7-9H2,2-4H3/t11-,12+,13+,15+/m0/s1
InChIKeyWYHSEUMHLNOXEB-KYEXWDHISA-N
XLogP3.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.76
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 (4aR,5S,7R,8aR)-4a,5-dimethyl-7-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one?
The IUPAC name of (4aR,5S,7R,8aR)-4a,5-dimethyl-7-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one (CID 102400968) is (4aR,5S,7R,8aR)-4a,5-dimethyl-7-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aR,5S,7R,8aR)-4a,5-dimethyl-7-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one?
The canonical SMILES for (4aR,5S,7R,8aR)-4a,5-dimethyl-7-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one is C=C(C)[C@H]1C[C@@H]2CC(=O)C=C[C@]2(C)[C@@H](C)C1.
What is the InChIKey of (4aR,5S,7R,8aR)-4a,5-dimethyl-7-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one?
The InChIKey is WYHSEUMHLNOXEB-KYEXWDHISA-N. The full InChI is InChI=1S/C15H22O/c1-10(2)12-7-11(3)15(4)6-5-14(16)9-13(15)8-12/h5-6,11-13H,1,7-9H2,2-4H3/t11-,12+,13+,15+/m0/s1.
What are the key properties of (4aR,5S,7R,8aR)-4a,5-dimethyl-7-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one?
(4aR,5S,7R,8aR)-4a,5-dimethyl-7-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one has a molecular weight of 218.34 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,7R,8aR)-4a,5-dimethyl-7-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one is sourced from PubChem (CID 102400968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).