(3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ol

C8H14O2 — CID 50941387

IUPAC(3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ol
SMILESO[C@H]1CCC[C@H]2OCC[C@@H]12
InChIInChI=1S/C8H14O2/c9-7-2-1-3-8-6(7)4-5-10-8/h6-9H,1-5H2/t6-,7-,8+/m0/s1
InChIKeyNNYXRCCCSBUROH-BIIVOSGPSA-N
MW142.20 g/mol
LogP0.94
Rot. Bonds

About (3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ol

(3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ol (PubChem CID 50941387) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is (3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ol.

Molecular Properties

Compound Name(3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ol
PubChem CID50941387
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name(3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ol
SMILESO[C@H]1CCC[C@H]2OCC[C@@H]12
InChIInChI=1S/C8H14O2/c9-7-2-1-3-8-6(7)4-5-10-8/h6-9H,1-5H2/t6-,7-,8+/m0/s1
InChIKeyNNYXRCCCSBUROH-BIIVOSGPSA-N
XLogP0.94
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ol?
The IUPAC name of (3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ol (CID 50941387) is (3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ol.
What is the SMILES notation for (3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ol?
The canonical SMILES for (3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ol is O[C@H]1CCC[C@H]2OCC[C@@H]12.
What is the InChIKey of (3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ol?
The InChIKey is NNYXRCCCSBUROH-BIIVOSGPSA-N. The full InChI is InChI=1S/C8H14O2/c9-7-2-1-3-8-6(7)4-5-10-8/h6-9H,1-5H2/t6-,7-,8+/m0/s1.
What are the key properties of (3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ol?
(3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ol has a molecular weight of 142.20 g/mol, XLogP of 0.94, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ol is sourced from PubChem (CID 50941387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).