7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3,6,7-tetrahydro-1H-inden-5-one

C14H20O2 — CID 162786841

IUPAC7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCC1(C)OC1CC12CCCC1=CC(=O)CC2
InChIInChI=1S/C14H20O2/c1-13(2)12(16-13)9-14-6-3-4-10(14)8-11(15)5-7-14/h8,12H,3-7,9H2,1-2H3
InChIKeyYYHZPWDGNIXDLW-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.01
Rot. Bonds2

About 7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3,6,7-tetrahydro-1H-inden-5-one

7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3,6,7-tetrahydro-1H-inden-5-one (PubChem CID 162786841) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3,6,7-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3,6,7-tetrahydro-1H-inden-5-one
PubChem CID162786841
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCC1(C)OC1CC12CCCC1=CC(=O)CC2
InChIInChI=1S/C14H20O2/c1-13(2)12(16-13)9-14-6-3-4-10(14)8-11(15)5-7-14/h8,12H,3-7,9H2,1-2H3
InChIKeyYYHZPWDGNIXDLW-UHFFFAOYSA-N
XLogP3.01
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3,6,7-tetrahydro-1H-inden-5-one with MolForge

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Related Compounds

CID 10040623
CID 10040623
(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,3E,7S,8S,11S,12S)-7,8-Epoxy-14-oxo-3,18-dolabelladiene
CID 51040055
rel-(1R,3Z,7S,8S,11S,12S)-7,8-Epoxy-14-oxo-3,18-dolabelladiene
CID 51040056
(1S,4R,6R,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one
CID 164609000
(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-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one
CID 21582039
(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
(1S,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one
CID 46888355
1,10-Epoxygermacrone
CID 15139241
(1S,6E,10R)-1,7-dimethyl-4-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-3-one
CID 86279072
(1R,6Z,10S)-1,7-dimethyl-4-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-3-one
CID 101664155

Frequently Asked Questions

What is the IUPAC name of 7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3,6,7-tetrahydro-1H-inden-5-one?
The IUPAC name of 7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3,6,7-tetrahydro-1H-inden-5-one (CID 162786841) is 7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3,6,7-tetrahydro-1H-inden-5-one.
What is the SMILES notation for 7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3,6,7-tetrahydro-1H-inden-5-one?
The canonical SMILES for 7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3,6,7-tetrahydro-1H-inden-5-one is CC1(C)OC1CC12CCCC1=CC(=O)CC2.
What is the InChIKey of 7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3,6,7-tetrahydro-1H-inden-5-one?
The InChIKey is YYHZPWDGNIXDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-13(2)12(16-13)9-14-6-3-4-10(14)8-11(15)5-7-14/h8,12H,3-7,9H2,1-2H3.
What are the key properties of 7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3,6,7-tetrahydro-1H-inden-5-one?
7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3,6,7-tetrahydro-1H-inden-5-one has a molecular weight of 220.31 g/mol, XLogP of 3.01, 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]-2,3,6,7-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 162786841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).