4a-[(3,3-dimethyloxiran-2-yl)methyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one

C15H22O2 — CID 162786774

IUPAC4a-[(3,3-dimethyloxiran-2-yl)methyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC1(C)OC1CC12CCCCC1=CC(=O)CC2
InChIInChI=1S/C15H22O2/c1-14(2)13(17-14)10-15-7-4-3-5-11(15)9-12(16)6-8-15/h9,13H,3-8,10H2,1-2H3
InChIKeyOJUIFXDOGJDWAP-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.40
Rot. Bonds2

About 4a-[(3,3-dimethyloxiran-2-yl)methyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one

4a-[(3,3-dimethyloxiran-2-yl)methyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 162786774) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 4a-[(3,3-dimethyloxiran-2-yl)methyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name4a-[(3,3-dimethyloxiran-2-yl)methyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID162786774
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name4a-[(3,3-dimethyloxiran-2-yl)methyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC1(C)OC1CC12CCCCC1=CC(=O)CC2
InChIInChI=1S/C15H22O2/c1-14(2)13(17-14)10-15-7-4-3-5-11(15)9-12(16)6-8-15/h9,13H,3-8,10H2,1-2H3
InChIKeyOJUIFXDOGJDWAP-UHFFFAOYSA-N
XLogP3.40
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4a-[(3,3-dimethyloxiran-2-yl)methyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one with MolForge

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Related Compounds

Germacrone 4,5-epoxide
CID 13922652
(1S,10S,E)-6,10-dimethyl-3-(propan-2-ylidene)-11-oxabicyclo[8.1.0]undec-6-en-4-one
CID 11637239
(1R,4R,6R,9Z,12S)-4,9,12-trimethyl-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-13-one
CID 46833411
(1R,6E,10S)-6,10-dimethyl-3-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-4-one
CID 163003032
(1S,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-13-one
CID 10380209
(1R,4S,6S,9E,12S)-4,9,12-trimethyl-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-13-one
CID 46887713
(4R,4aS,6R)-3',3',4,4a-tetramethylspiro[4,5,7,8-tetrahydro-3H-naphthalene-6,2'-oxirane]-2-one
CID 102361907
[(1S,8aS)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate
CID 2752855
4,5-Epoxygermacrone
CID 13922654
(4S,5S)-(+)-Germacrone 4,5-epoxide
CID 13922653
(+)-Germacrone-4,5-epoxide
CID 73037839
1,10-Epoxygermacrone
CID 15139241

Frequently Asked Questions

What is the IUPAC name of 4a-[(3,3-dimethyloxiran-2-yl)methyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of 4a-[(3,3-dimethyloxiran-2-yl)methyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 162786774) is 4a-[(3,3-dimethyloxiran-2-yl)methyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for 4a-[(3,3-dimethyloxiran-2-yl)methyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for 4a-[(3,3-dimethyloxiran-2-yl)methyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one is CC1(C)OC1CC12CCCCC1=CC(=O)CC2.
What is the InChIKey of 4a-[(3,3-dimethyloxiran-2-yl)methyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is OJUIFXDOGJDWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-14(2)13(17-14)10-15-7-4-3-5-11(15)9-12(16)6-8-15/h9,13H,3-8,10H2,1-2H3.
What are the key properties of 4a-[(3,3-dimethyloxiran-2-yl)methyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one?
4a-[(3,3-dimethyloxiran-2-yl)methyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 234.34 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-[(3,3-dimethyloxiran-2-yl)methyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 162786774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).