1b,5,5,6a-tetramethyl-2,3,4,5a-tetrahydro-1aH-indeno[1,2-b]oxiren-6-one

C13H20O2 — CID 534400

IUPAC1b,5,5,6a-tetramethyl-2,3,4,5a-tetrahydro-1aH-indeno[1,2-b]oxiren-6-one
SMILESCC1(C)CCCC2(C)C1C(=O)C1(C)OC12
InChIInChI=1S/C13H20O2/c1-11(2)6-5-7-12(3)8(11)9(14)13(4)10(12)15-13/h8,10H,5-7H2,1-4H3
InChIKeyZXSSUMLXDZDERL-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.56
Rot. Bonds

About 1b,5,5,6a-tetramethyl-2,3,4,5a-tetrahydro-1aH-indeno[1,2-b]oxiren-6-one

1b,5,5,6a-tetramethyl-2,3,4,5a-tetrahydro-1aH-indeno[1,2-b]oxiren-6-one (PubChem CID 534400) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1b,5,5,6a-tetramethyl-2,3,4,5a-tetrahydro-1aH-indeno[1,2-b]oxiren-6-one.

Molecular Properties

Compound Name1b,5,5,6a-tetramethyl-2,3,4,5a-tetrahydro-1aH-indeno[1,2-b]oxiren-6-one
PubChem CID534400
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1b,5,5,6a-tetramethyl-2,3,4,5a-tetrahydro-1aH-indeno[1,2-b]oxiren-6-one
SMILESCC1(C)CCCC2(C)C1C(=O)C1(C)OC12
InChIInChI=1S/C13H20O2/c1-11(2)6-5-7-12(3)8(11)9(14)13(4)10(12)15-13/h8,10H,5-7H2,1-4H3
InChIKeyZXSSUMLXDZDERL-UHFFFAOYSA-N
XLogP2.56
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1b,5,5,6a-tetramethyl-2,3,4,5a-tetrahydro-1aH-indeno[1,2-b]oxiren-6-one with MolForge

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Related Compounds

methyl (6aS,7R,7aR)-3,3,6a,7a-tetramethyl-2-oxo-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxirene-7-carboxylate
CID 101126590
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CID 22843968
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CID 95565259
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CID 91747315
2-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
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CID 14759141
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CID 102239951
5,9,9-trimethyl-15,17,20-trioxapentacyclo[12.5.1.01,16.04,13.05,10]icos-12-ene-11,18-dione
CID 162983196
(1R,8aS)-5,5,8a-trimethyl-2-methylidene-3-oxo-1,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde
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(4S,10R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-16-one
CID 135067288
(1R,2R)-2,6,6,11-tetramethyltricyclo[5.4.0.02,8]undec-10-en-9-one
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9-hydroxy-4,4,6,9a-tetramethyl-1,2,3,4a,8,9-hexahydrobenzo[7]annulen-7-one
CID 85167508

Frequently Asked Questions

What is the IUPAC name of 1b,5,5,6a-tetramethyl-2,3,4,5a-tetrahydro-1aH-indeno[1,2-b]oxiren-6-one?
The IUPAC name of 1b,5,5,6a-tetramethyl-2,3,4,5a-tetrahydro-1aH-indeno[1,2-b]oxiren-6-one (CID 534400) is 1b,5,5,6a-tetramethyl-2,3,4,5a-tetrahydro-1aH-indeno[1,2-b]oxiren-6-one.
What is the SMILES notation for 1b,5,5,6a-tetramethyl-2,3,4,5a-tetrahydro-1aH-indeno[1,2-b]oxiren-6-one?
The canonical SMILES for 1b,5,5,6a-tetramethyl-2,3,4,5a-tetrahydro-1aH-indeno[1,2-b]oxiren-6-one is CC1(C)CCCC2(C)C1C(=O)C1(C)OC12.
What is the InChIKey of 1b,5,5,6a-tetramethyl-2,3,4,5a-tetrahydro-1aH-indeno[1,2-b]oxiren-6-one?
The InChIKey is ZXSSUMLXDZDERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-11(2)6-5-7-12(3)8(11)9(14)13(4)10(12)15-13/h8,10H,5-7H2,1-4H3.
What are the key properties of 1b,5,5,6a-tetramethyl-2,3,4,5a-tetrahydro-1aH-indeno[1,2-b]oxiren-6-one?
1b,5,5,6a-tetramethyl-2,3,4,5a-tetrahydro-1aH-indeno[1,2-b]oxiren-6-one has a molecular weight of 208.30 g/mol, XLogP of 2.56, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1b,5,5,6a-tetramethyl-2,3,4,5a-tetrahydro-1aH-indeno[1,2-b]oxiren-6-one is sourced from PubChem (CID 534400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).