1-adamantyl-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)methanone

C21H26O2 — CID 71724269

IUPAC1-adamantyl-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)methanone
SMILESCc1cc2c(cc1C)OC(C(=O)C13CC4CC(CC(C4)C1)C3)C2
InChIInChI=1S/C21H26O2/c1-12-3-17-8-19(23-18(17)4-13(12)2)20(22)21-9-14-5-15(10-21)7-16(6-14)11-21/h3-4,14-16,19H,5-11H2,1-2H3
InChIKeyCXHCBFPFKXZXGU-UHFFFAOYSA-N
MW310.44 g/mol
LogP4.39
Rot. Bonds2

About 1-adamantyl-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)methanone

1-adamantyl-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)methanone (PubChem CID 71724269) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 1-adamantyl-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name1-adamantyl-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)methanone
PubChem CID71724269
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name1-adamantyl-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)methanone
SMILESCc1cc2c(cc1C)OC(C(=O)C13CC4CC(CC(C4)C1)C3)C2
InChIInChI=1S/C21H26O2/c1-12-3-17-8-19(23-18(17)4-13(12)2)20(22)21-9-14-5-15(10-21)7-16(6-14)11-21/h3-4,14-16,19H,5-11H2,1-2H3
InChIKeyCXHCBFPFKXZXGU-UHFFFAOYSA-N
XLogP4.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)methanone?
The IUPAC name of 1-adamantyl-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)methanone (CID 71724269) is 1-adamantyl-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)methanone.
What is the SMILES notation for 1-adamantyl-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)methanone?
The canonical SMILES for 1-adamantyl-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)methanone is Cc1cc2c(cc1C)OC(C(=O)C13CC4CC(CC(C4)C1)C3)C2.
What is the InChIKey of 1-adamantyl-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)methanone?
The InChIKey is CXHCBFPFKXZXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2/c1-12-3-17-8-19(23-18(17)4-13(12)2)20(22)21-9-14-5-15(10-21)7-16(6-14)11-21/h3-4,14-16,19H,5-11H2,1-2H3.
What are the key properties of 1-adamantyl-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)methanone?
1-adamantyl-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)methanone has a molecular weight of 310.44 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 71724269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).