(4R,4aS)-4,4a-dimethyl-6-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one;(4R,4aS)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one;methane

C31H48O3 — CID 158494987

IUPAC(4R,4aS)-4,4a-dimethyl-6-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one;(4R,4aS)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one;methane
SMILESC.C=C(C)C1CCC2=CC(=O)C[C@@H](C)[C@]2(C)C1.C[C@@H]1CC(=O)C=C2CCC(C3(C)CO3)C[C@]21C
InChIInChI=1S/C15H22O2.C15H22O.CH4/c1-10-6-13(16)7-11-4-5-12(8-14(10,11)2)15(3)9-17-15;1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12;/h7,10,12H,4-6,8-9H2,1-3H3;8,11-12H,1,5-7,9H2,2-4H3;1H4/t10-,12?,14+,15?;11-,12?,15+;/m11./s1
InChIKeyHJDXNPLHHIEXGS-NRWHBSBESA-N
MW468.72 g/mol
LogP7.66
Rot. Bonds2

About (4R,4aS)-4,4a-dimethyl-6-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one;(4R,4aS)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one;methane

(4R,4aS)-4,4a-dimethyl-6-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one;(4R,4aS)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one;methane (PubChem CID 158494987) has the molecular formula C31H48O3 and a molecular weight of 468.72 g/mol. Its IUPAC name is (4R,4aS)-4,4a-dimethyl-6-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one;(4R,4aS)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one;methane.

Molecular Properties

Compound Name(4R,4aS)-4,4a-dimethyl-6-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one;(4R,4aS)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one;methane
PubChem CID158494987
Molecular FormulaC31H48O3
Molecular Weight468.72 g/mol
Exact Mass468.36
IUPAC Name(4R,4aS)-4,4a-dimethyl-6-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one;(4R,4aS)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one;methane
SMILESC.C=C(C)C1CCC2=CC(=O)C[C@@H](C)[C@]2(C)C1.C[C@@H]1CC(=O)C=C2CCC(C3(C)CO3)C[C@]21C
InChIInChI=1S/C15H22O2.C15H22O.CH4/c1-10-6-13(16)7-11-4-5-12(8-14(10,11)2)15(3)9-17-15;1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12;/h7,10,12H,4-6,8-9H2,1-3H3;8,11-12H,1,5-7,9H2,2-4H3;1H4/t10-,12?,14+,15?;11-,12?,15+;/m11./s1
InChIKeyHJDXNPLHHIEXGS-NRWHBSBESA-N
XLogP7.66
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.72
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R,4aS)-4,4a-dimethyl-6-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one;(4R,4aS)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one;methane with MolForge

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Related Compounds

(4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 176717300
(3R,4aS,5R)-4a,5-dimethyl-7-(nitromethyl)-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
CID 46176121
(3S,5R,6R)-6,10-dimethyl-3-prop-1-en-2-ylspiro[4.5]dec-9-en-8-one
CID 42608177
4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene;4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one;(3Z,6Z)-3,7,11-trimethyldodeca-1,3,6,10-tetraene;(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol;(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol
CID 161120092
2-(8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl)isoindole-1,3-dione
CID 176717224
(4S,4aR,6S,7R)-7-hydroxy-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 132520163
(3R,5S,6R)-10-(hydroxymethyl)-6-methyl-3-prop-1-en-2-ylspiro[4.5]dec-9-en-8-one
CID 25200393
(4R,4aS,6S)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6-tetrahydronaphthalen-2-one
CID 71586808
(4aR,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
CID 59882806
5-hydroxy-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 68964317
(2R,8R,8aS)-4,4,5,6,6,7,7-heptadeuterio-8,8a-dimethyl-2-prop-1-en-2-yl-1,2,3,8-tetrahydronaphthalene
CID 169447739
1-(8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)ethanone
CID 527185

Frequently Asked Questions

What is the IUPAC name of (4R,4aS)-4,4a-dimethyl-6-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one;(4R,4aS)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one;methane?
The IUPAC name of (4R,4aS)-4,4a-dimethyl-6-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one;(4R,4aS)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one;methane (CID 158494987) is (4R,4aS)-4,4a-dimethyl-6-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one;(4R,4aS)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one;methane.
What is the SMILES notation for (4R,4aS)-4,4a-dimethyl-6-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one;(4R,4aS)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one;methane?
The canonical SMILES for (4R,4aS)-4,4a-dimethyl-6-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one;(4R,4aS)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one;methane is C.C=C(C)C1CCC2=CC(=O)C[C@@H](C)[C@]2(C)C1.C[C@@H]1CC(=O)C=C2CCC(C3(C)CO3)C[C@]21C.
What is the InChIKey of (4R,4aS)-4,4a-dimethyl-6-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one;(4R,4aS)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one;methane?
The InChIKey is HJDXNPLHHIEXGS-NRWHBSBESA-N. The full InChI is InChI=1S/C15H22O2.C15H22O.CH4/c1-10-6-13(16)7-11-4-5-12(8-14(10,11)2)15(3)9-17-15;1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12;/h7,10,12H,4-6,8-9H2,1-3H3;8,11-12H,1,5-7,9H2,2-4H3;1H4/t10-,12?,14+,15?;11-,12?,15+;/m11./s1.
What are the key properties of (4R,4aS)-4,4a-dimethyl-6-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one;(4R,4aS)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one;methane?
(4R,4aS)-4,4a-dimethyl-6-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one;(4R,4aS)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one;methane has a molecular weight of 468.72 g/mol, XLogP of 7.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS)-4,4a-dimethyl-6-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one;(4R,4aS)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one;methane is sourced from PubChem (CID 158494987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).