(3R,3aS,7aR)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3,3a-diol

C8H14O3 — CID 10964782

IUPAC(3R,3aS,7aR)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3,3a-diol
SMILESO[C@@H]1CO[C@@H]2CCCC[C@]12O
InChIInChI=1S/C8H14O3/c9-6-5-11-7-3-1-2-4-8(6,7)10/h6-7,9-10H,1-5H2/t6-,7-,8+/m1/s1
InChIKeyLVAKKUYGMIASMQ-PRJMDXOYSA-N
MW158.20 g/mol
LogP0.05
Rot. Bonds

About (3R,3aS,7aR)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3,3a-diol

(3R,3aS,7aR)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3,3a-diol (PubChem CID 10964782) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is (3R,3aS,7aR)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3,3a-diol.

Molecular Properties

Compound Name(3R,3aS,7aR)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3,3a-diol
PubChem CID10964782
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name(3R,3aS,7aR)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3,3a-diol
SMILESO[C@@H]1CO[C@@H]2CCCC[C@]12O
InChIInChI=1S/C8H14O3/c9-6-5-11-7-3-1-2-4-8(6,7)10/h6-7,9-10H,1-5H2/t6-,7-,8+/m1/s1
InChIKeyLVAKKUYGMIASMQ-PRJMDXOYSA-N
XLogP0.05
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R,3aS,7aR)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3,3a-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aR)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3,3a-diol?
The IUPAC name of (3R,3aS,7aR)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3,3a-diol (CID 10964782) is (3R,3aS,7aR)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3,3a-diol.
What is the SMILES notation for (3R,3aS,7aR)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3,3a-diol?
The canonical SMILES for (3R,3aS,7aR)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3,3a-diol is O[C@@H]1CO[C@@H]2CCCC[C@]12O.
What is the InChIKey of (3R,3aS,7aR)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3,3a-diol?
The InChIKey is LVAKKUYGMIASMQ-PRJMDXOYSA-N. The full InChI is InChI=1S/C8H14O3/c9-6-5-11-7-3-1-2-4-8(6,7)10/h6-7,9-10H,1-5H2/t6-,7-,8+/m1/s1.
What are the key properties of (3R,3aS,7aR)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3,3a-diol?
(3R,3aS,7aR)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3,3a-diol has a molecular weight of 158.20 g/mol, XLogP of 0.05, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aR)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3,3a-diol is sourced from PubChem (CID 10964782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).