1-[(2R,7aR)-4,4-dimethyl-5,7a-dihydro-2H-1-benzofuran-2-yl]ethanol

C12H18O2 — CID 91753284

IUPAC1-[(2R,7aR)-4,4-dimethyl-5,7a-dihydro-2H-1-benzofuran-2-yl]ethanol
SMILESCC(O)[C@H]1C=C2[C@@H](C=CCC2(C)C)O1
InChIInChI=1S/C12H18O2/c1-8(13)11-7-9-10(14-11)5-4-6-12(9,2)3/h4-5,7-8,10-11,13H,6H2,1-3H3/t8?,10-,11-/m1/s1
InChIKeySUABBKPMOURIHF-GUJYYOPSSA-N
MW194.27 g/mol
LogP2.05
Rot. Bonds1

About 1-[(2R,7aR)-4,4-dimethyl-5,7a-dihydro-2H-1-benzofuran-2-yl]ethanol

1-[(2R,7aR)-4,4-dimethyl-5,7a-dihydro-2H-1-benzofuran-2-yl]ethanol (PubChem CID 91753284) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-[(2R,7aR)-4,4-dimethyl-5,7a-dihydro-2H-1-benzofuran-2-yl]ethanol.

Molecular Properties

Compound Name1-[(2R,7aR)-4,4-dimethyl-5,7a-dihydro-2H-1-benzofuran-2-yl]ethanol
PubChem CID91753284
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-[(2R,7aR)-4,4-dimethyl-5,7a-dihydro-2H-1-benzofuran-2-yl]ethanol
SMILESCC(O)[C@H]1C=C2[C@@H](C=CCC2(C)C)O1
InChIInChI=1S/C12H18O2/c1-8(13)11-7-9-10(14-11)5-4-6-12(9,2)3/h4-5,7-8,10-11,13H,6H2,1-3H3/t8?,10-,11-/m1/s1
InChIKeySUABBKPMOURIHF-GUJYYOPSSA-N
XLogP2.05
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.05
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-dimethyl-5,7a-dihydro-2H-1-benzofuran-2-yl]ethanol?
The IUPAC name of 1-[(2R,7aR)-4,4-dimethyl-5,7a-dihydro-2H-1-benzofuran-2-yl]ethanol (CID 91753284) is 1-[(2R,7aR)-4,4-dimethyl-5,7a-dihydro-2H-1-benzofuran-2-yl]ethanol.
What is the SMILES notation for 1-[(2R,7aR)-4,4-dimethyl-5,7a-dihydro-2H-1-benzofuran-2-yl]ethanol?
The canonical SMILES for 1-[(2R,7aR)-4,4-dimethyl-5,7a-dihydro-2H-1-benzofuran-2-yl]ethanol is CC(O)[C@H]1C=C2[C@@H](C=CCC2(C)C)O1.
What is the InChIKey of 1-[(2R,7aR)-4,4-dimethyl-5,7a-dihydro-2H-1-benzofuran-2-yl]ethanol?
The InChIKey is SUABBKPMOURIHF-GUJYYOPSSA-N. The full InChI is InChI=1S/C12H18O2/c1-8(13)11-7-9-10(14-11)5-4-6-12(9,2)3/h4-5,7-8,10-11,13H,6H2,1-3H3/t8?,10-,11-/m1/s1.
What are the key properties of 1-[(2R,7aR)-4,4-dimethyl-5,7a-dihydro-2H-1-benzofuran-2-yl]ethanol?
1-[(2R,7aR)-4,4-dimethyl-5,7a-dihydro-2H-1-benzofuran-2-yl]ethanol has a molecular weight of 194.27 g/mol, XLogP of 2.05, 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-dimethyl-5,7a-dihydro-2H-1-benzofuran-2-yl]ethanol is sourced from PubChem (CID 91753284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).