[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol

C9H16O2 — CID 124676363

IUPAC[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol
SMILESOC[C@@H]1CCC[C@@H]2OCC[C@H]12
InChIInChI=1S/C9H16O2/c10-6-7-2-1-3-9-8(7)4-5-11-9/h7-10H,1-6H2/t7-,8+,9-/m0/s1
InChIKeyFKYZTQWCZSHNHM-YIZRAAEISA-N
MW156.22 g/mol
LogP1.18
Rot. Bonds1

About [(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol

[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol (PubChem CID 124676363) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is [(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol.

Molecular Properties

Compound Name[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol
PubChem CID124676363
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol
SMILESOC[C@@H]1CCC[C@@H]2OCC[C@H]12
InChIInChI=1S/C9H16O2/c10-6-7-2-1-3-9-8(7)4-5-11-9/h7-10H,1-6H2/t7-,8+,9-/m0/s1
InChIKeyFKYZTQWCZSHNHM-YIZRAAEISA-N
XLogP1.18
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol with MolForge

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Related Compounds

[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine
CID 124746900
2-[(3aR,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]acetic acid
CID 124676375
2-oxabicyclo[4.2.0]octan-7-ylmethanol
CID 84716262
methyl 2-[(3aS,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]acetate
CID 124744774
(4R,4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-ol
CID 96636936
7-oxabicyclo[4.1.0]heptan-2-ylmethanol
CID 18506442
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-amine
CID 82418057
(3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)methanol
CID 112757608
[(2S,3S,3aR,4R,7aS)-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol
CID 129413335
[(3aR,4S,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]methanol;(3aR,4S,5R,6aS)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;methane;hydrate
CID 162113968
2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b]pyran-4-ol
CID 82412362
2-(oxolan-2-yl)cyclopentan-1-amine
CID 45098422

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol?
The IUPAC name of [(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol (CID 124676363) is [(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol.
What is the SMILES notation for [(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol?
The canonical SMILES for [(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol is OC[C@@H]1CCC[C@@H]2OCC[C@H]12.
What is the InChIKey of [(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol?
The InChIKey is FKYZTQWCZSHNHM-YIZRAAEISA-N. The full InChI is InChI=1S/C9H16O2/c10-6-7-2-1-3-9-8(7)4-5-11-9/h7-10H,1-6H2/t7-,8+,9-/m0/s1.
What are the key properties of [(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol?
[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol has a molecular weight of 156.22 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol is sourced from PubChem (CID 124676363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).