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

C8H14O — CID 21122217

IUPAC(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
SMILESC1CC[C@@H]2OCC[C@H]2C1
InChIInChI=1S/C8H14O/c1-2-4-8-7(3-1)5-6-9-8/h7-8H,1-6H2/t7-,8+/m1/s1
InChIKeyDNZWAKVIOXCEHH-SFYZADRCSA-N
MW126.20 g/mol
LogP1.97
Rot. Bonds

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

(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran (PubChem CID 21122217) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran.

Molecular Properties

Compound Name(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
PubChem CID21122217
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
SMILESC1CC[C@@H]2OCC[C@H]2C1
InChIInChI=1S/C8H14O/c1-2-4-8-7(3-1)5-6-9-8/h7-8H,1-6H2/t7-,8+/m1/s1
InChIKeyDNZWAKVIOXCEHH-SFYZADRCSA-N
XLogP1.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
The IUPAC name of (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran (CID 21122217) is (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran.
What is the SMILES notation for (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
The canonical SMILES for (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran is C1CC[C@@H]2OCC[C@H]2C1.
What is the InChIKey of (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
The InChIKey is DNZWAKVIOXCEHH-SFYZADRCSA-N. The full InChI is InChI=1S/C8H14O/c1-2-4-8-7(3-1)5-6-9-8/h7-8H,1-6H2/t7-,8+/m1/s1.
What are the key properties of (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran has a molecular weight of 126.20 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran is sourced from PubChem (CID 21122217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).