1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-3-(oxan-2-yl)propan-1-ol

C18H26O3 — CID 107294030

IUPAC1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-3-(oxan-2-yl)propan-1-ol
SMILESCC1(C)COc2ccc(C(O)CCC3CCCCO3)cc21
InChIInChI=1S/C18H26O3/c1-18(2)12-21-17-9-6-13(11-15(17)18)16(19)8-7-14-5-3-4-10-20-14/h6,9,11,14,16,19H,3-5,7-8,10,12H2,1-2H3
InChIKeyNOAATQRDNRBPBR-UHFFFAOYSA-N
MW290.40 g/mol
LogP3.74
Rot. Bonds4

About 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-3-(oxan-2-yl)propan-1-ol

1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-3-(oxan-2-yl)propan-1-ol (PubChem CID 107294030) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-3-(oxan-2-yl)propan-1-ol.

Molecular Properties

Compound Name1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-3-(oxan-2-yl)propan-1-ol
PubChem CID107294030
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-3-(oxan-2-yl)propan-1-ol
SMILESCC1(C)COc2ccc(C(O)CCC3CCCCO3)cc21
InChIInChI=1S/C18H26O3/c1-18(2)12-21-17-9-6-13(11-15(17)18)16(19)8-7-14-5-3-4-10-20-14/h6,9,11,14,16,19H,3-5,7-8,10,12H2,1-2H3
InChIKeyNOAATQRDNRBPBR-UHFFFAOYSA-N
XLogP3.74
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[1-bromo-3-(oxan-2-yl)propyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294488
2-cycloheptyl-1-(3,3-dimethyl-2H-1-benzofuran-5-yl)ethanol
CID 107294159
cycloheptyl-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanol
CID 107294029
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-methyl-1-(oxan-2-yl)methanamine
CID 107293658
7-bicyclo[4.1.0]heptanyl-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanol
CID 107294132
1-(1,3-dihydro-2-benzofuran-5-yl)-3-(oxolan-2-yl)propan-1-ol
CID 65158240
1-(3,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-ol
CID 115821691
2-(4-bromophenyl)-1-(3,3-dimethyl-2H-1-benzofuran-5-yl)ethanol
CID 107294093
(3,3-dimethyl-2H-1-benzofuran-5-yl)-(oxan-3-yl)methanol
CID 107294006
1-(4-methoxyphenyl)-3-(oxolan-2-yl)propan-1-ol
CID 65160366
1-(2-methyl-4-pyridinyl)-3-(oxolan-2-yl)propan-1-ol
CID 106756236
1-(4-chloro-3-fluorophenyl)-3-(oxolan-2-yl)propan-1-ol
CID 65161657

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-3-(oxan-2-yl)propan-1-ol?
The IUPAC name of 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-3-(oxan-2-yl)propan-1-ol (CID 107294030) is 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-3-(oxan-2-yl)propan-1-ol.
What is the SMILES notation for 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-3-(oxan-2-yl)propan-1-ol?
The canonical SMILES for 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-3-(oxan-2-yl)propan-1-ol is CC1(C)COc2ccc(C(O)CCC3CCCCO3)cc21.
What is the InChIKey of 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-3-(oxan-2-yl)propan-1-ol?
The InChIKey is NOAATQRDNRBPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-18(2)12-21-17-9-6-13(11-15(17)18)16(19)8-7-14-5-3-4-10-20-14/h6,9,11,14,16,19H,3-5,7-8,10,12H2,1-2H3.
What are the key properties of 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-3-(oxan-2-yl)propan-1-ol?
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-3-(oxan-2-yl)propan-1-ol has a molecular weight of 290.40 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-3-(oxan-2-yl)propan-1-ol is sourced from PubChem (CID 107294030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).