7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3-dihydro-1H-inden-5-one

C14H18O2 — CID 162786798

IUPAC7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3-dihydro-1H-inden-5-one
SMILESCC1(C)OC1CC12C=CC(=O)C=C1CCC2
InChIInChI=1S/C14H18O2/c1-13(2)12(16-13)9-14-6-3-4-10(14)8-11(15)5-7-14/h5,7-8,12H,3-4,6,9H2,1-2H3
InChIKeyWYQIIOZVTWOSMX-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.79
Rot. Bonds2

About 7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3-dihydro-1H-inden-5-one

7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3-dihydro-1H-inden-5-one (PubChem CID 162786798) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3-dihydro-1H-inden-5-one.

Molecular Properties

Compound Name7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3-dihydro-1H-inden-5-one
PubChem CID162786798
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3-dihydro-1H-inden-5-one
SMILESCC1(C)OC1CC12C=CC(=O)C=C1CCC2
InChIInChI=1S/C14H18O2/c1-13(2)12(16-13)9-14-6-3-4-10(14)8-11(15)5-7-14/h5,7-8,12H,3-4,6,9H2,1-2H3
InChIKeyWYQIIOZVTWOSMX-UHFFFAOYSA-N
XLogP2.79
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Zerumbone oxide
CID 5463724
(1R,4Z,7E,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one
CID 156017088
Zerumbone epoxide
CID 11368318
Zerumboneoxide
CID 52940771
1,5,9,9-Tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one
CID 524131
(4Z,7Z)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one
CID 90470391
(1S,4Z,7E,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one
CID 163072229
(4E,7E)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one
CID 14825855
(1R,4Z,7Z,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one
CID 97546311
4-((3,3-Dimethyloxiran-2-yl)methyl)-4-methylcyclohex-2-en-1-one
CID 10726479
4-(2-(3,3-Dimethyloxiran-2-yl)ethyl)-4-methylcyclohexa-2,5-dien-1-one
CID 162786809
(3R,7R)-7-((3,3-dimethyloxiran-2-yl)methyl)-3,7-dimethyl-1,2,3,7-tetrahydro-4H-inden-4-one
CID 162786818

Frequently Asked Questions

What is the IUPAC name of 7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3-dihydro-1H-inden-5-one?
The IUPAC name of 7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3-dihydro-1H-inden-5-one (CID 162786798) is 7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3-dihydro-1H-inden-5-one.
What is the SMILES notation for 7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3-dihydro-1H-inden-5-one?
The canonical SMILES for 7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3-dihydro-1H-inden-5-one is CC1(C)OC1CC12C=CC(=O)C=C1CCC2.
What is the InChIKey of 7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3-dihydro-1H-inden-5-one?
The InChIKey is WYQIIOZVTWOSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-13(2)12(16-13)9-14-6-3-4-10(14)8-11(15)5-7-14/h5,7-8,12H,3-4,6,9H2,1-2H3.
What are the key properties of 7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3-dihydro-1H-inden-5-one?
7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3-dihydro-1H-inden-5-one has a molecular weight of 218.30 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3-dihydro-1H-inden-5-one is sourced from PubChem (CID 162786798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).