2-(1-hydroxyethyl)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol

C13H22O3 — CID 91750247

IUPAC2-(1-hydroxyethyl)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
SMILESCC(O)C1C=C2C(C)(C)CC(O)CC2(C)O1
InChIInChI=1S/C13H22O3/c1-8(14)10-5-11-12(2,3)6-9(15)7-13(11,4)16-10/h5,8-10,14-15H,6-7H2,1-4H3
InChIKeyJZZFHGHGUGITAS-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.63
Rot. Bonds1

About 2-(1-hydroxyethyl)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol

2-(1-hydroxyethyl)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol (PubChem CID 91750247) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-(1-hydroxyethyl)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol.

Molecular Properties

Compound Name2-(1-hydroxyethyl)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
PubChem CID91750247
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name2-(1-hydroxyethyl)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
SMILESCC(O)C1C=C2C(C)(C)CC(O)CC2(C)O1
InChIInChI=1S/C13H22O3/c1-8(14)10-5-11-12(2,3)6-9(15)7-13(11,4)16-10/h5,8-10,14-15H,6-7H2,1-4H3
InChIKeyJZZFHGHGUGITAS-UHFFFAOYSA-N
XLogP1.63
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxyethyl)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol?
The IUPAC name of 2-(1-hydroxyethyl)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol (CID 91750247) is 2-(1-hydroxyethyl)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol.
What is the SMILES notation for 2-(1-hydroxyethyl)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol?
The canonical SMILES for 2-(1-hydroxyethyl)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol is CC(O)C1C=C2C(C)(C)CC(O)CC2(C)O1.
What is the InChIKey of 2-(1-hydroxyethyl)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol?
The InChIKey is JZZFHGHGUGITAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-8(14)10-5-11-12(2,3)6-9(15)7-13(11,4)16-10/h5,8-10,14-15H,6-7H2,1-4H3.
What are the key properties of 2-(1-hydroxyethyl)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol?
2-(1-hydroxyethyl)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol has a molecular weight of 226.32 g/mol, XLogP of 1.63, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyethyl)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol is sourced from PubChem (CID 91750247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).