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

C13H22O3 — CID 91748725

IUPAC(7aR)-2-(1-hydroxyethyl)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
SMILESCC(O)C1C=C2C(C)(C)CC(O)C[C@@]2(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/t8?,9?,10?,13-/m1/s1
InChIKeyJZZFHGHGUGITAS-HEJPYPEKSA-N
MW226.32 g/mol
LogP1.63
Rot. Bonds1

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

(7aR)-2-(1-hydroxyethyl)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol (PubChem CID 91748725) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (7aR)-2-(1-hydroxyethyl)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol.

Molecular Properties

Compound Name(7aR)-2-(1-hydroxyethyl)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
PubChem CID91748725
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(7aR)-2-(1-hydroxyethyl)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
SMILESCC(O)C1C=C2C(C)(C)CC(O)C[C@@]2(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/t8?,9?,10?,13-/m1/s1
InChIKeyJZZFHGHGUGITAS-HEJPYPEKSA-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 (7aR)-2-(1-hydroxyethyl)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol?
The IUPAC name of (7aR)-2-(1-hydroxyethyl)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol (CID 91748725) is (7aR)-2-(1-hydroxyethyl)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol.
What is the SMILES notation for (7aR)-2-(1-hydroxyethyl)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol?
The canonical SMILES for (7aR)-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)C[C@@]2(C)O1.
What is the InChIKey of (7aR)-2-(1-hydroxyethyl)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol?
The InChIKey is JZZFHGHGUGITAS-HEJPYPEKSA-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/t8?,9?,10?,13-/m1/s1.
What are the key properties of (7aR)-2-(1-hydroxyethyl)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol?
(7aR)-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 (7aR)-2-(1-hydroxyethyl)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol is sourced from PubChem (CID 91748725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).