1-[2-(1-hydroxycyclohexyl)phenyl]spiro[2-benzofuran-3,1'-cyclohexane]-1-ol

C25H30O3 — CID 50896273

IUPAC1-[2-(1-hydroxycyclohexyl)phenyl]spiro[2-benzofuran-3,1'-cyclohexane]-1-ol
SMILESOC1(c2ccccc2C2(O)OC3(CCCCC3)c3ccccc32)CCCCC1
InChIInChI=1S/C25H30O3/c26-23(15-7-1-8-16-23)19-11-3-5-13-21(19)25(27)22-14-6-4-12-20(22)24(28-25)17-9-2-10-18-24/h3-6,11-14,26-27H,1-2,7-10,15-18H2
InChIKeyHPPYAVSWMJDQOD-UHFFFAOYSA-N
MW378.51 g/mol
LogP5.22
Rot. Bonds2

About 1-[2-(1-hydroxycyclohexyl)phenyl]spiro[2-benzofuran-3,1'-cyclohexane]-1-ol

1-[2-(1-hydroxycyclohexyl)phenyl]spiro[2-benzofuran-3,1'-cyclohexane]-1-ol (PubChem CID 50896273) has the molecular formula C25H30O3 and a molecular weight of 378.51 g/mol. Its IUPAC name is 1-[2-(1-hydroxycyclohexyl)phenyl]spiro[2-benzofuran-3,1'-cyclohexane]-1-ol.

Molecular Properties

Compound Name1-[2-(1-hydroxycyclohexyl)phenyl]spiro[2-benzofuran-3,1'-cyclohexane]-1-ol
PubChem CID50896273
Molecular FormulaC25H30O3
Molecular Weight378.51 g/mol
Exact Mass378.22
IUPAC Name1-[2-(1-hydroxycyclohexyl)phenyl]spiro[2-benzofuran-3,1'-cyclohexane]-1-ol
SMILESOC1(c2ccccc2C2(O)OC3(CCCCC3)c3ccccc32)CCCCC1
InChIInChI=1S/C25H30O3/c26-23(15-7-1-8-16-23)19-11-3-5-13-21(19)25(27)22-14-6-4-12-20(22)24(28-25)17-9-2-10-18-24/h3-6,11-14,26-27H,1-2,7-10,15-18H2
InChIKeyHPPYAVSWMJDQOD-UHFFFAOYSA-N
XLogP5.22
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-hydroxycyclohexyl)phenyl]spiro[2-benzofuran-3,1'-cyclohexane]-1-ol?
The IUPAC name of 1-[2-(1-hydroxycyclohexyl)phenyl]spiro[2-benzofuran-3,1'-cyclohexane]-1-ol (CID 50896273) is 1-[2-(1-hydroxycyclohexyl)phenyl]spiro[2-benzofuran-3,1'-cyclohexane]-1-ol.
What is the SMILES notation for 1-[2-(1-hydroxycyclohexyl)phenyl]spiro[2-benzofuran-3,1'-cyclohexane]-1-ol?
The canonical SMILES for 1-[2-(1-hydroxycyclohexyl)phenyl]spiro[2-benzofuran-3,1'-cyclohexane]-1-ol is OC1(c2ccccc2C2(O)OC3(CCCCC3)c3ccccc32)CCCCC1.
What is the InChIKey of 1-[2-(1-hydroxycyclohexyl)phenyl]spiro[2-benzofuran-3,1'-cyclohexane]-1-ol?
The InChIKey is HPPYAVSWMJDQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O3/c26-23(15-7-1-8-16-23)19-11-3-5-13-21(19)25(27)22-14-6-4-12-20(22)24(28-25)17-9-2-10-18-24/h3-6,11-14,26-27H,1-2,7-10,15-18H2.
What are the key properties of 1-[2-(1-hydroxycyclohexyl)phenyl]spiro[2-benzofuran-3,1'-cyclohexane]-1-ol?
1-[2-(1-hydroxycyclohexyl)phenyl]spiro[2-benzofuran-3,1'-cyclohexane]-1-ol has a molecular weight of 378.51 g/mol, XLogP of 5.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-hydroxycyclohexyl)phenyl]spiro[2-benzofuran-3,1'-cyclohexane]-1-ol is sourced from PubChem (CID 50896273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).