1,1,2-trimethyl-3a,4,5,5a,6,7,8,9-octahydro-2H-benzo[e][1]benzofuran

C15H24O — CID 154107789

IUPAC1,1,2-trimethyl-3a,4,5,5a,6,7,8,9-octahydro-2H-benzo[e][1]benzofuran
SMILESCC1OC2CCC3CCCCC3=C2C1(C)C
InChIInChI=1S/C15H24O/c1-10-15(2,3)14-12-7-5-4-6-11(12)8-9-13(14)16-10/h10-11,13H,4-9H2,1-3H3
InChIKeyQITDGJKGIIJFFP-UHFFFAOYSA-N
MW220.36 g/mol
LogP4.08
Rot. Bonds

About 1,1,2-trimethyl-3a,4,5,5a,6,7,8,9-octahydro-2H-benzo[e][1]benzofuran

1,1,2-trimethyl-3a,4,5,5a,6,7,8,9-octahydro-2H-benzo[e][1]benzofuran (PubChem CID 154107789) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is 1,1,2-trimethyl-3a,4,5,5a,6,7,8,9-octahydro-2H-benzo[e][1]benzofuran.

Molecular Properties

Compound Name1,1,2-trimethyl-3a,4,5,5a,6,7,8,9-octahydro-2H-benzo[e][1]benzofuran
PubChem CID154107789
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name1,1,2-trimethyl-3a,4,5,5a,6,7,8,9-octahydro-2H-benzo[e][1]benzofuran
SMILESCC1OC2CCC3CCCCC3=C2C1(C)C
InChIInChI=1S/C15H24O/c1-10-15(2,3)14-12-7-5-4-6-11(12)8-9-13(14)16-10/h10-11,13H,4-9H2,1-3H3
InChIKeyQITDGJKGIIJFFP-UHFFFAOYSA-N
XLogP4.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1,2-trimethyl-3a,4,5,5a,6,7,8,9-octahydro-2H-benzo[e][1]benzofuran with MolForge

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Related Compounds

(9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran
CID 44363129
2-Cyclohexyl-3,4-dimethyl-2,5-dihydrofuran
CID 20816774
Decahydro naphthofuran
CID 68467351
(6s,7Ar)-6-(1-methylethenyl)-2,3,5,6,7,7a-hexahydrobenzofuran
CID 21573621
2-cyclohexyl-4,5-dimethyl-3,6-dihydro-2H-pyran
CID 85736920
4,5-dimethyl-2-(2,4,4-trimethylpentyl)-3,6-dihydro-2H-pyran
CID 101793271
4-tert-butyl-3,5-dimethylidene-7,7a-dihydro-6H-1-benzofuran
CID 122233548
6-Methyl-3-oxatricyclo[5.2.2.01,5]undec-5-ene
CID 135057003
(1S,8R)-6-methyl-3-oxatricyclo[6.2.1.01,5]undec-5-ene
CID 135057222
2-Oxabicyclo [4,4,0] dec-9-ene-1,3,7,7-tetramethyl
CID 91750427
(3aR)-3,3,7-trimethyl-3a,4,5,6-tetrahydro-1H-2-benzofuran
CID 639014
(1S,3aR)-1,3,3,7-tetramethyl-3a,4,5,6-tetrahydro-1H-2-benzofuran
CID 15939453

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trimethyl-3a,4,5,5a,6,7,8,9-octahydro-2H-benzo[e][1]benzofuran?
The IUPAC name of 1,1,2-trimethyl-3a,4,5,5a,6,7,8,9-octahydro-2H-benzo[e][1]benzofuran (CID 154107789) is 1,1,2-trimethyl-3a,4,5,5a,6,7,8,9-octahydro-2H-benzo[e][1]benzofuran.
What is the SMILES notation for 1,1,2-trimethyl-3a,4,5,5a,6,7,8,9-octahydro-2H-benzo[e][1]benzofuran?
The canonical SMILES for 1,1,2-trimethyl-3a,4,5,5a,6,7,8,9-octahydro-2H-benzo[e][1]benzofuran is CC1OC2CCC3CCCCC3=C2C1(C)C.
What is the InChIKey of 1,1,2-trimethyl-3a,4,5,5a,6,7,8,9-octahydro-2H-benzo[e][1]benzofuran?
The InChIKey is QITDGJKGIIJFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O/c1-10-15(2,3)14-12-7-5-4-6-11(12)8-9-13(14)16-10/h10-11,13H,4-9H2,1-3H3.
What are the key properties of 1,1,2-trimethyl-3a,4,5,5a,6,7,8,9-octahydro-2H-benzo[e][1]benzofuran?
1,1,2-trimethyl-3a,4,5,5a,6,7,8,9-octahydro-2H-benzo[e][1]benzofuran has a molecular weight of 220.36 g/mol, XLogP of 4.08, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trimethyl-3a,4,5,5a,6,7,8,9-octahydro-2H-benzo[e][1]benzofuran is sourced from PubChem (CID 154107789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).