(4aS,8R,8aS)-8-methoxy-8a-methyl-2,3,4,4a,5,8-hexahydronaphthalen-1-one

C12H18O2 — CID 134979368

IUPAC(4aS,8R,8aS)-8-methoxy-8a-methyl-2,3,4,4a,5,8-hexahydronaphthalen-1-one
SMILESCO[C@@H]1C=CC[C@@H]2CCCC(=O)[C@@]21C
InChIInChI=1S/C12H18O2/c1-12-9(5-3-7-10(12)13)6-4-8-11(12)14-2/h4,8-9,11H,3,5-7H2,1-2H3/t9-,11+,12+/m0/s1
InChIKeyTZCGZJBSWQJAJA-MVWJERBFSA-N
MW194.27 g/mol
LogP2.34
Rot. Bonds1

About (4aS,8R,8aS)-8-methoxy-8a-methyl-2,3,4,4a,5,8-hexahydronaphthalen-1-one

(4aS,8R,8aS)-8-methoxy-8a-methyl-2,3,4,4a,5,8-hexahydronaphthalen-1-one (PubChem CID 134979368) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (4aS,8R,8aS)-8-methoxy-8a-methyl-2,3,4,4a,5,8-hexahydronaphthalen-1-one.

Molecular Properties

Compound Name(4aS,8R,8aS)-8-methoxy-8a-methyl-2,3,4,4a,5,8-hexahydronaphthalen-1-one
PubChem CID134979368
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(4aS,8R,8aS)-8-methoxy-8a-methyl-2,3,4,4a,5,8-hexahydronaphthalen-1-one
SMILESCO[C@@H]1C=CC[C@@H]2CCCC(=O)[C@@]21C
InChIInChI=1S/C12H18O2/c1-12-9(5-3-7-10(12)13)6-4-8-11(12)14-2/h4,8-9,11H,3,5-7H2,1-2H3/t9-,11+,12+/m0/s1
InChIKeyTZCGZJBSWQJAJA-MVWJERBFSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (4aS,8R,8aS)-8-methoxy-8a-methyl-2,3,4,4a,5,8-hexahydronaphthalen-1-one?
The IUPAC name of (4aS,8R,8aS)-8-methoxy-8a-methyl-2,3,4,4a,5,8-hexahydronaphthalen-1-one (CID 134979368) is (4aS,8R,8aS)-8-methoxy-8a-methyl-2,3,4,4a,5,8-hexahydronaphthalen-1-one.
What is the SMILES notation for (4aS,8R,8aS)-8-methoxy-8a-methyl-2,3,4,4a,5,8-hexahydronaphthalen-1-one?
The canonical SMILES for (4aS,8R,8aS)-8-methoxy-8a-methyl-2,3,4,4a,5,8-hexahydronaphthalen-1-one is CO[C@@H]1C=CC[C@@H]2CCCC(=O)[C@@]21C.
What is the InChIKey of (4aS,8R,8aS)-8-methoxy-8a-methyl-2,3,4,4a,5,8-hexahydronaphthalen-1-one?
The InChIKey is TZCGZJBSWQJAJA-MVWJERBFSA-N. The full InChI is InChI=1S/C12H18O2/c1-12-9(5-3-7-10(12)13)6-4-8-11(12)14-2/h4,8-9,11H,3,5-7H2,1-2H3/t9-,11+,12+/m0/s1.
What are the key properties of (4aS,8R,8aS)-8-methoxy-8a-methyl-2,3,4,4a,5,8-hexahydronaphthalen-1-one?
(4aS,8R,8aS)-8-methoxy-8a-methyl-2,3,4,4a,5,8-hexahydronaphthalen-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,8aS)-8-methoxy-8a-methyl-2,3,4,4a,5,8-hexahydronaphthalen-1-one is sourced from PubChem (CID 134979368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).