3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran

C15H22O — CID 5317426

IUPAC3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran
SMILESCc1coc2c1CC1(C)C(C)CCCC1C2
InChIInChI=1S/C15H22O/c1-10-9-16-14-7-12-6-4-5-11(2)15(12,3)8-13(10)14/h9,11-12H,4-8H2,1-3H3
InChIKeyLCYZOSVRKHROOX-UHFFFAOYSA-N
MW218.34 g/mol
LogP4.13
Rot. Bonds

About 3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran

3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran (PubChem CID 5317426) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran.

Molecular Properties

Compound Name3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran
PubChem CID5317426
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran
SMILESCc1coc2c1CC1(C)C(C)CCCC1C2
InChIInChI=1S/C15H22O/c1-10-9-16-14-7-12-6-4-5-11(2)15(12,3)8-13(10)14/h9,11-12H,4-8H2,1-3H3
InChIKeyLCYZOSVRKHROOX-UHFFFAOYSA-N
XLogP4.13
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran?
The IUPAC name of 3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran (CID 5317426) is 3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran.
What is the SMILES notation for 3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran?
The canonical SMILES for 3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran is Cc1coc2c1CC1(C)C(C)CCCC1C2.
What is the InChIKey of 3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran?
The InChIKey is LCYZOSVRKHROOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O/c1-10-9-16-14-7-12-6-4-5-11(2)15(12,3)8-13(10)14/h9,11-12H,4-8H2,1-3H3.
What are the key properties of 3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran?
3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran has a molecular weight of 218.34 g/mol, XLogP of 4.13, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran is sourced from PubChem (CID 5317426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).