4,6,7-trimethyl-3-pyridin-3-ylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-ol

C21H25NO2 — CID 14770414

IUPAC4,6,7-trimethyl-3-pyridin-3-ylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-ol
SMILESCc1c(C)c2c(c(C)c1O)C(c1cccnc1)C1(CCCCC1)O2
InChIInChI=1S/C21H25NO2/c1-13-14(2)20-17(15(3)19(13)23)18(16-8-7-11-22-12-16)21(24-20)9-5-4-6-10-21/h7-8,11-12,18,23H,4-6,9-10H2,1-3H3
InChIKeyXKWLDSDGRDHHPJ-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.94
Rot. Bonds1

About 4,6,7-trimethyl-3-pyridin-3-ylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-ol

4,6,7-trimethyl-3-pyridin-3-ylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-ol (PubChem CID 14770414) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 4,6,7-trimethyl-3-pyridin-3-ylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-ol.

Molecular Properties

Compound Name4,6,7-trimethyl-3-pyridin-3-ylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-ol
PubChem CID14770414
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name4,6,7-trimethyl-3-pyridin-3-ylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-ol
SMILESCc1c(C)c2c(c(C)c1O)C(c1cccnc1)C1(CCCCC1)O2
InChIInChI=1S/C21H25NO2/c1-13-14(2)20-17(15(3)19(13)23)18(16-8-7-11-22-12-16)21(24-20)9-5-4-6-10-21/h7-8,11-12,18,23H,4-6,9-10H2,1-3H3
InChIKeyXKWLDSDGRDHHPJ-UHFFFAOYSA-N
XLogP4.94
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,6,7-trimethyl-3-pyridin-3-ylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-ol?
The IUPAC name of 4,6,7-trimethyl-3-pyridin-3-ylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-ol (CID 14770414) is 4,6,7-trimethyl-3-pyridin-3-ylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-ol.
What is the SMILES notation for 4,6,7-trimethyl-3-pyridin-3-ylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-ol?
The canonical SMILES for 4,6,7-trimethyl-3-pyridin-3-ylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-ol is Cc1c(C)c2c(c(C)c1O)C(c1cccnc1)C1(CCCCC1)O2.
What is the InChIKey of 4,6,7-trimethyl-3-pyridin-3-ylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-ol?
The InChIKey is XKWLDSDGRDHHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-13-14(2)20-17(15(3)19(13)23)18(16-8-7-11-22-12-16)21(24-20)9-5-4-6-10-21/h7-8,11-12,18,23H,4-6,9-10H2,1-3H3.
What are the key properties of 4,6,7-trimethyl-3-pyridin-3-ylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-ol?
4,6,7-trimethyl-3-pyridin-3-ylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-ol has a molecular weight of 323.44 g/mol, XLogP of 4.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,7-trimethyl-3-pyridin-3-ylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-ol is sourced from PubChem (CID 14770414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).