(3aS,7aR)-1,3,3a,4,5,7a-hexahydro-2-benzofuran

C8H12O — CID 44719282

IUPAC(3aS,7aR)-1,3,3a,4,5,7a-hexahydro-2-benzofuran
SMILESC1=C[C@H]2COC[C@H]2CC1
InChIInChI=1S/C8H12O/c1-2-4-8-6-9-5-7(8)3-1/h1,3,7-8H,2,4-6H2/t7-,8+/m0/s1
InChIKeyHTGMLRPUGQRWDI-JGVFFNPUSA-N
MW124.18 g/mol
LogP1.60
Rot. Bonds

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

(3aS,7aR)-1,3,3a,4,5,7a-hexahydro-2-benzofuran (PubChem CID 44719282) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is (3aS,7aR)-1,3,3a,4,5,7a-hexahydro-2-benzofuran.

Molecular Properties

Compound Name(3aS,7aR)-1,3,3a,4,5,7a-hexahydro-2-benzofuran
PubChem CID44719282
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name(3aS,7aR)-1,3,3a,4,5,7a-hexahydro-2-benzofuran
SMILESC1=C[C@H]2COC[C@H]2CC1
InChIInChI=1S/C8H12O/c1-2-4-8-6-9-5-7(8)3-1/h1,3,7-8H,2,4-6H2/t7-,8+/m0/s1
InChIKeyHTGMLRPUGQRWDI-JGVFFNPUSA-N
XLogP1.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (3aS,7aR)-1,3,3a,4,5,7a-hexahydro-2-benzofuran?
The IUPAC name of (3aS,7aR)-1,3,3a,4,5,7a-hexahydro-2-benzofuran (CID 44719282) is (3aS,7aR)-1,3,3a,4,5,7a-hexahydro-2-benzofuran.
What is the SMILES notation for (3aS,7aR)-1,3,3a,4,5,7a-hexahydro-2-benzofuran?
The canonical SMILES for (3aS,7aR)-1,3,3a,4,5,7a-hexahydro-2-benzofuran is C1=C[C@H]2COC[C@H]2CC1.
What is the InChIKey of (3aS,7aR)-1,3,3a,4,5,7a-hexahydro-2-benzofuran?
The InChIKey is HTGMLRPUGQRWDI-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H12O/c1-2-4-8-6-9-5-7(8)3-1/h1,3,7-8H,2,4-6H2/t7-,8+/m0/s1.
What are the key properties of (3aS,7aR)-1,3,3a,4,5,7a-hexahydro-2-benzofuran?
(3aS,7aR)-1,3,3a,4,5,7a-hexahydro-2-benzofuran has a molecular weight of 124.18 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-1,3,3a,4,5,7a-hexahydro-2-benzofuran is sourced from PubChem (CID 44719282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).