2-(1-benzofuran-2-yl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol

C18H22O2 — CID 114724481

IUPAC2-(1-benzofuran-2-yl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC12CCC(C1)C(C)(C)C2(O)c1cc2ccccc2o1
InChIInChI=1S/C18H22O2/c1-16(2)13-8-9-17(3,11-13)18(16,19)15-10-12-6-4-5-7-14(12)20-15/h4-7,10,13,19H,8-9,11H2,1-3H3
InChIKeyVPYJAVIXNDFSES-UHFFFAOYSA-N
MW270.37 g/mol
LogP4.47
Rot. Bonds1

About 2-(1-benzofuran-2-yl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol

2-(1-benzofuran-2-yl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 114724481) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name2-(1-benzofuran-2-yl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID114724481
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name2-(1-benzofuran-2-yl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC12CCC(C1)C(C)(C)C2(O)c1cc2ccccc2o1
InChIInChI=1S/C18H22O2/c1-16(2)13-8-9-17(3,11-13)18(16,19)15-10-12-6-4-5-7-14(12)20-15/h4-7,10,13,19H,8-9,11H2,1-3H3
InChIKeyVPYJAVIXNDFSES-UHFFFAOYSA-N
XLogP4.47
TPSA33.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of 2-(1-benzofuran-2-yl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol (CID 114724481) is 2-(1-benzofuran-2-yl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for 2-(1-benzofuran-2-yl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for 2-(1-benzofuran-2-yl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol is CC12CCC(C1)C(C)(C)C2(O)c1cc2ccccc2o1.
What is the InChIKey of 2-(1-benzofuran-2-yl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is VPYJAVIXNDFSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2/c1-16(2)13-8-9-17(3,11-13)18(16,19)15-10-12-6-4-5-7-14(12)20-15/h4-7,10,13,19H,8-9,11H2,1-3H3.
What are the key properties of 2-(1-benzofuran-2-yl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
2-(1-benzofuran-2-yl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 270.37 g/mol, XLogP of 4.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-yl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 114724481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).