4,8a-dimethyl-6-(2-methyloxiran-2-yl)-1,4a,5,6,7,8-hexahydronaphthalen-2-one

C15H22O2 — CID 605598

IUPAC4,8a-dimethyl-6-(2-methyloxiran-2-yl)-1,4a,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC1=CC(=O)CC2(C)CCC(C3(C)CO3)CC12
InChIInChI=1S/C15H22O2/c1-10-6-12(16)8-14(2)5-4-11(7-13(10)14)15(3)9-17-15/h6,11,13H,4-5,7-9H2,1-3H3
InChIKeyCNXJMNPPPQPQKU-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.12
Rot. Bonds1

About 4,8a-dimethyl-6-(2-methyloxiran-2-yl)-1,4a,5,6,7,8-hexahydronaphthalen-2-one

4,8a-dimethyl-6-(2-methyloxiran-2-yl)-1,4a,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 605598) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 4,8a-dimethyl-6-(2-methyloxiran-2-yl)-1,4a,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name4,8a-dimethyl-6-(2-methyloxiran-2-yl)-1,4a,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID605598
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name4,8a-dimethyl-6-(2-methyloxiran-2-yl)-1,4a,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC1=CC(=O)CC2(C)CCC(C3(C)CO3)CC12
InChIInChI=1S/C15H22O2/c1-10-6-12(16)8-14(2)5-4-11(7-13(10)14)15(3)9-17-15/h6,11,13H,4-5,7-9H2,1-3H3
InChIKeyCNXJMNPPPQPQKU-UHFFFAOYSA-N
XLogP3.12
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4,8a-dimethyl-6-(2-methyloxiran-2-yl)-1,4a,5,6,7,8-hexahydronaphthalen-2-one with MolForge

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Related Compounds

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(8R,9S,10S,13S,14S)-13-methyl-10-[[(2R)-oxiran-2-yl]methyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 71452741
(8R,9S,10S,13S,14S)-13-methyl-10-[[(2S)-oxiran-2-yl]methyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 71458062
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rel-15,16-Epoxy-7-oxopimar-8,14-ene
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CID 102361907
methyl (1R,4aR,4bS,8aR,10aR)-1,4a,8-trimethyl-6-oxo-3,4,4b,5,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
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Thomimarine E
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Labd-7-en-15-oic acid, 6-oxo-, methyl ester
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(4aR,5S,8R,8aR)-8-methoxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
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Frequently Asked Questions

What is the IUPAC name of 4,8a-dimethyl-6-(2-methyloxiran-2-yl)-1,4a,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of 4,8a-dimethyl-6-(2-methyloxiran-2-yl)-1,4a,5,6,7,8-hexahydronaphthalen-2-one (CID 605598) is 4,8a-dimethyl-6-(2-methyloxiran-2-yl)-1,4a,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for 4,8a-dimethyl-6-(2-methyloxiran-2-yl)-1,4a,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for 4,8a-dimethyl-6-(2-methyloxiran-2-yl)-1,4a,5,6,7,8-hexahydronaphthalen-2-one is CC1=CC(=O)CC2(C)CCC(C3(C)CO3)CC12.
What is the InChIKey of 4,8a-dimethyl-6-(2-methyloxiran-2-yl)-1,4a,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is CNXJMNPPPQPQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-10-6-12(16)8-14(2)5-4-11(7-13(10)14)15(3)9-17-15/h6,11,13H,4-5,7-9H2,1-3H3.
What are the key properties of 4,8a-dimethyl-6-(2-methyloxiran-2-yl)-1,4a,5,6,7,8-hexahydronaphthalen-2-one?
4,8a-dimethyl-6-(2-methyloxiran-2-yl)-1,4a,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 234.34 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8a-dimethyl-6-(2-methyloxiran-2-yl)-1,4a,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 605598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).