4-butan-2-yl-6-tert-butylspiro[3H-1-benzofuran-2,1'-cycloheptane]-5-ol

C22H34O2 — CID 86586192

IUPAC4-butan-2-yl-6-tert-butylspiro[3H-1-benzofuran-2,1'-cycloheptane]-5-ol
SMILESCCC(C)c1c(O)c(C(C)(C)C)cc2c1CC1(CCCCCC1)O2
InChIInChI=1S/C22H34O2/c1-6-15(2)19-16-14-22(11-9-7-8-10-12-22)24-18(16)13-17(20(19)23)21(3,4)5/h13,15,23H,6-12,14H2,1-5H3
InChIKeyOPNIDTSTTNKWHT-UHFFFAOYSA-N
MW330.51 g/mol
LogP6.23
Rot. Bonds2

About 4-butan-2-yl-6-tert-butylspiro[3H-1-benzofuran-2,1'-cycloheptane]-5-ol

4-butan-2-yl-6-tert-butylspiro[3H-1-benzofuran-2,1'-cycloheptane]-5-ol (PubChem CID 86586192) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is 4-butan-2-yl-6-tert-butylspiro[3H-1-benzofuran-2,1'-cycloheptane]-5-ol.

Molecular Properties

Compound Name4-butan-2-yl-6-tert-butylspiro[3H-1-benzofuran-2,1'-cycloheptane]-5-ol
PubChem CID86586192
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name4-butan-2-yl-6-tert-butylspiro[3H-1-benzofuran-2,1'-cycloheptane]-5-ol
SMILESCCC(C)c1c(O)c(C(C)(C)C)cc2c1CC1(CCCCCC1)O2
InChIInChI=1S/C22H34O2/c1-6-15(2)19-16-14-22(11-9-7-8-10-12-22)24-18(16)13-17(20(19)23)21(3,4)5/h13,15,23H,6-12,14H2,1-5H3
InChIKeyOPNIDTSTTNKWHT-UHFFFAOYSA-N
XLogP6.23
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-6-tert-butylspiro[3H-1-benzofuran-2,1'-cycloheptane]-5-ol?
The IUPAC name of 4-butan-2-yl-6-tert-butylspiro[3H-1-benzofuran-2,1'-cycloheptane]-5-ol (CID 86586192) is 4-butan-2-yl-6-tert-butylspiro[3H-1-benzofuran-2,1'-cycloheptane]-5-ol.
What is the SMILES notation for 4-butan-2-yl-6-tert-butylspiro[3H-1-benzofuran-2,1'-cycloheptane]-5-ol?
The canonical SMILES for 4-butan-2-yl-6-tert-butylspiro[3H-1-benzofuran-2,1'-cycloheptane]-5-ol is CCC(C)c1c(O)c(C(C)(C)C)cc2c1CC1(CCCCCC1)O2.
What is the InChIKey of 4-butan-2-yl-6-tert-butylspiro[3H-1-benzofuran-2,1'-cycloheptane]-5-ol?
The InChIKey is OPNIDTSTTNKWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O2/c1-6-15(2)19-16-14-22(11-9-7-8-10-12-22)24-18(16)13-17(20(19)23)21(3,4)5/h13,15,23H,6-12,14H2,1-5H3.
What are the key properties of 4-butan-2-yl-6-tert-butylspiro[3H-1-benzofuran-2,1'-cycloheptane]-5-ol?
4-butan-2-yl-6-tert-butylspiro[3H-1-benzofuran-2,1'-cycloheptane]-5-ol has a molecular weight of 330.51 g/mol, XLogP of 6.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-6-tert-butylspiro[3H-1-benzofuran-2,1'-cycloheptane]-5-ol is sourced from PubChem (CID 86586192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).