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

C8H14O — CID 21122216

IUPAC(3aS,7aR)-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+/m0/s1
InChIKeyDNZWAKVIOXCEHH-JGVFFNPUSA-N
MW126.20 g/mol
LogP1.97
Rot. Bonds

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

(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran (PubChem CID 21122216) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran.

Molecular Properties

Compound Name(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
PubChem CID21122216
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name(3aS,7aR)-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+/m0/s1
InChIKeyDNZWAKVIOXCEHH-JGVFFNPUSA-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

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

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Related Compounds

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2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosane
CID 23848053
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CID 13438326
2,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-b]furan
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CID 20522440
2-(4-methylcyclohexyl)oxetane
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(1S,9R,14S,22R)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane
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(6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 90136279
(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-furo[2,3-c]pyrrole;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
The IUPAC name of (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran (CID 21122216) is (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran.
What is the SMILES notation for (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
The canonical SMILES for (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran is C1CC[C@H]2OCC[C@@H]2C1.
What is the InChIKey of (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
The InChIKey is DNZWAKVIOXCEHH-JGVFFNPUSA-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+/m0/s1.
What are the key properties of (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
(3aS,7aR)-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 (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran is sourced from PubChem (CID 21122216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).