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

C13H20O2 — CID 162999429

IUPAC(1S)-1-[(2R,7aR)-4,4,7a-trimethyl-2,5-dihydro-1-benzofuran-2-yl]ethanol
SMILESC[C@H](O)[C@H]1C=C2C(C)(C)CC=C[C@@]2(C)O1
InChIInChI=1S/C13H20O2/c1-9(14)10-8-11-12(2,3)6-5-7-13(11,4)15-10/h5,7-10,14H,6H2,1-4H3/t9-,10+,13+/m0/s1
InChIKeyMGXXOIZXJCPUJG-OPQQBVKSSA-N
MW208.30 g/mol
LogP2.44
Rot. Bonds1

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

(1S)-1-[(2R,7aR)-4,4,7a-trimethyl-2,5-dihydro-1-benzofuran-2-yl]ethanol (PubChem CID 162999429) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (1S)-1-[(2R,7aR)-4,4,7a-trimethyl-2,5-dihydro-1-benzofuran-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[(2R,7aR)-4,4,7a-trimethyl-2,5-dihydro-1-benzofuran-2-yl]ethanol
PubChem CID162999429
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(1S)-1-[(2R,7aR)-4,4,7a-trimethyl-2,5-dihydro-1-benzofuran-2-yl]ethanol
SMILESC[C@H](O)[C@H]1C=C2C(C)(C)CC=C[C@@]2(C)O1
InChIInChI=1S/C13H20O2/c1-9(14)10-8-11-12(2,3)6-5-7-13(11,4)15-10/h5,7-10,14H,6H2,1-4H3/t9-,10+,13+/m0/s1
InChIKeyMGXXOIZXJCPUJG-OPQQBVKSSA-N
XLogP2.44
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.44
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 (1S)-1-[(2R,7aR)-4,4,7a-trimethyl-2,5-dihydro-1-benzofuran-2-yl]ethanol?
The IUPAC name of (1S)-1-[(2R,7aR)-4,4,7a-trimethyl-2,5-dihydro-1-benzofuran-2-yl]ethanol (CID 162999429) is (1S)-1-[(2R,7aR)-4,4,7a-trimethyl-2,5-dihydro-1-benzofuran-2-yl]ethanol.
What is the SMILES notation for (1S)-1-[(2R,7aR)-4,4,7a-trimethyl-2,5-dihydro-1-benzofuran-2-yl]ethanol?
The canonical SMILES for (1S)-1-[(2R,7aR)-4,4,7a-trimethyl-2,5-dihydro-1-benzofuran-2-yl]ethanol is C[C@H](O)[C@H]1C=C2C(C)(C)CC=C[C@@]2(C)O1.
What is the InChIKey of (1S)-1-[(2R,7aR)-4,4,7a-trimethyl-2,5-dihydro-1-benzofuran-2-yl]ethanol?
The InChIKey is MGXXOIZXJCPUJG-OPQQBVKSSA-N. The full InChI is InChI=1S/C13H20O2/c1-9(14)10-8-11-12(2,3)6-5-7-13(11,4)15-10/h5,7-10,14H,6H2,1-4H3/t9-,10+,13+/m0/s1.
What are the key properties of (1S)-1-[(2R,7aR)-4,4,7a-trimethyl-2,5-dihydro-1-benzofuran-2-yl]ethanol?
(1S)-1-[(2R,7aR)-4,4,7a-trimethyl-2,5-dihydro-1-benzofuran-2-yl]ethanol has a molecular weight of 208.30 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2R,7aR)-4,4,7a-trimethyl-2,5-dihydro-1-benzofuran-2-yl]ethanol is sourced from PubChem (CID 162999429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).