4,6-ditert-butylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-ol

C21H32O2 — CID 10860067

IUPAC4,6-ditert-butylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-ol
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1O)CC1(CCCCC1)O2
InChIInChI=1S/C21H32O2/c1-19(2,3)15-12-16-14(17(18(15)22)20(4,5)6)13-21(23-16)10-8-7-9-11-21/h12,22H,7-11,13H2,1-6H3
InChIKeyQRVNWGGPTRQWES-UHFFFAOYSA-N
MW316.49 g/mol
LogP5.62
Rot. Bonds

About 4,6-ditert-butylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-ol

4,6-ditert-butylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-ol (PubChem CID 10860067) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is 4,6-ditert-butylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-ol.

Molecular Properties

Compound Name4,6-ditert-butylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-ol
PubChem CID10860067
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name4,6-ditert-butylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-ol
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1O)CC1(CCCCC1)O2
InChIInChI=1S/C21H32O2/c1-19(2,3)15-12-16-14(17(18(15)22)20(4,5)6)13-21(23-16)10-8-7-9-11-21/h12,22H,7-11,13H2,1-6H3
InChIKeyQRVNWGGPTRQWES-UHFFFAOYSA-N
XLogP5.62
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,6-ditert-butylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-ol?
The IUPAC name of 4,6-ditert-butylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-ol (CID 10860067) is 4,6-ditert-butylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-ol.
What is the SMILES notation for 4,6-ditert-butylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-ol?
The canonical SMILES for 4,6-ditert-butylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-ol is CC(C)(C)c1cc2c(c(C(C)(C)C)c1O)CC1(CCCCC1)O2.
What is the InChIKey of 4,6-ditert-butylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-ol?
The InChIKey is QRVNWGGPTRQWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2/c1-19(2,3)15-12-16-14(17(18(15)22)20(4,5)6)13-21(23-16)10-8-7-9-11-21/h12,22H,7-11,13H2,1-6H3.
What are the key properties of 4,6-ditert-butylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-ol?
4,6-ditert-butylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-ol has a molecular weight of 316.49 g/mol, XLogP of 5.62, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-ditert-butylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-ol is sourced from PubChem (CID 10860067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).