1-[(2R,7aR)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]ethanol

C13H22O2 — CID 91747278

IUPAC1-[(2R,7aR)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]ethanol
SMILESCC(O)[C@H]1C=C2C(C)(C)CCC[C@@]2(C)O1
InChIInChI=1S/C13H22O2/c1-9(14)10-8-11-12(2,3)6-5-7-13(11,4)15-10/h8-10,14H,5-7H2,1-4H3/t9?,10-,13-/m1/s1
InChIKeyNAYQQVFNOVWFLP-SVLLLCHKSA-N
MW210.32 g/mol
LogP2.66
Rot. Bonds1

About 1-[(2R,7aR)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]ethanol

1-[(2R,7aR)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]ethanol (PubChem CID 91747278) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-[(2R,7aR)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]ethanol.

Molecular Properties

Compound Name1-[(2R,7aR)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]ethanol
PubChem CID91747278
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name1-[(2R,7aR)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]ethanol
SMILESCC(O)[C@H]1C=C2C(C)(C)CCC[C@@]2(C)O1
InChIInChI=1S/C13H22O2/c1-9(14)10-8-11-12(2,3)6-5-7-13(11,4)15-10/h8-10,14H,5-7H2,1-4H3/t9?,10-,13-/m1/s1
InChIKeyNAYQQVFNOVWFLP-SVLLLCHKSA-N
XLogP2.66
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-[(2R,7aR)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]ethanol?
The IUPAC name of 1-[(2R,7aR)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]ethanol (CID 91747278) is 1-[(2R,7aR)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]ethanol.
What is the SMILES notation for 1-[(2R,7aR)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]ethanol?
The canonical SMILES for 1-[(2R,7aR)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]ethanol is CC(O)[C@H]1C=C2C(C)(C)CCC[C@@]2(C)O1.
What is the InChIKey of 1-[(2R,7aR)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]ethanol?
The InChIKey is NAYQQVFNOVWFLP-SVLLLCHKSA-N. The full InChI is InChI=1S/C13H22O2/c1-9(14)10-8-11-12(2,3)6-5-7-13(11,4)15-10/h8-10,14H,5-7H2,1-4H3/t9?,10-,13-/m1/s1.
What are the key properties of 1-[(2R,7aR)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]ethanol?
1-[(2R,7aR)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]ethanol has a molecular weight of 210.32 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,7aR)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]ethanol is sourced from PubChem (CID 91747278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).