(3aR)-1,3,3a,4-tetrahydro-2-benzofuran

C8H10O — CID 15248674

IUPAC(3aR)-1,3,3a,4-tetrahydro-2-benzofuran
SMILESC1=CC[C@H]2COCC2=C1
InChIInChI=1S/C8H10O/c1-2-4-8-6-9-5-7(8)3-1/h1-3,8H,4-6H2/t8-/m0/s1
InChIKeyDCTDBKRLYIDBRN-QMMMGPOBSA-N
MW122.17 g/mol
LogP1.52
Rot. Bonds

About (3aR)-1,3,3a,4-tetrahydro-2-benzofuran

(3aR)-1,3,3a,4-tetrahydro-2-benzofuran (PubChem CID 15248674) has the molecular formula C8H10O and a molecular weight of 122.17 g/mol. Its IUPAC name is (3aR)-1,3,3a,4-tetrahydro-2-benzofuran.

Molecular Properties

Compound Name(3aR)-1,3,3a,4-tetrahydro-2-benzofuran
PubChem CID15248674
Molecular FormulaC8H10O
Molecular Weight122.17 g/mol
Exact Mass122.07
IUPAC Name(3aR)-1,3,3a,4-tetrahydro-2-benzofuran
SMILESC1=CC[C@H]2COCC2=C1
InChIInChI=1S/C8H10O/c1-2-4-8-6-9-5-7(8)3-1/h1-3,8H,4-6H2/t8-/m0/s1
InChIKeyDCTDBKRLYIDBRN-QMMMGPOBSA-N
XLogP1.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.17
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4a,5a,9a,9b-Tetrahydrodibenzofuran
CID 153874
2,3,3a,7a-Tetrahydro-1-benzofuran
CID 17876141
6,7-Tetrahydroisobenzofuran
CID 21849955
Tetrahydroisobenzofuran
CID 22708525
3,4,4a,5-tetrahydro-1H-isochromene
CID 54156082
Dihydrocyclopenta(C)pyrane
CID 67724778
Tetrahydrofurobenzofuran
CID 68729379
Tetrahydrocyclopenta[c]pyran
CID 70142574
2-Fluoro-2,3,3a,7a-tetrahydro-1-benzofuran
CID 68995221
(3aS,6R)-6-methyl-1,3,3a,6-tetrahydro-2-benzofuran
CID 10725397
6-(Prop-2-enoxymethyl)-1,3,3a,4-tetrahydro-2-benzofuran
CID 11332995
(3aS,4Z,6S,7Z,9E)-6-methyl-1,3,3a,6-tetrahydrocycloocta[c]furan
CID 16106066

Frequently Asked Questions

What is the IUPAC name of (3aR)-1,3,3a,4-tetrahydro-2-benzofuran?
The IUPAC name of (3aR)-1,3,3a,4-tetrahydro-2-benzofuran (CID 15248674) is (3aR)-1,3,3a,4-tetrahydro-2-benzofuran.
What is the SMILES notation for (3aR)-1,3,3a,4-tetrahydro-2-benzofuran?
The canonical SMILES for (3aR)-1,3,3a,4-tetrahydro-2-benzofuran is C1=CC[C@H]2COCC2=C1.
What is the InChIKey of (3aR)-1,3,3a,4-tetrahydro-2-benzofuran?
The InChIKey is DCTDBKRLYIDBRN-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H10O/c1-2-4-8-6-9-5-7(8)3-1/h1-3,8H,4-6H2/t8-/m0/s1.
What are the key properties of (3aR)-1,3,3a,4-tetrahydro-2-benzofuran?
(3aR)-1,3,3a,4-tetrahydro-2-benzofuran has a molecular weight of 122.17 g/mol, XLogP of 1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-1,3,3a,4-tetrahydro-2-benzofuran is sourced from PubChem (CID 15248674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).