9-hydroxy-7-(2-methyloctan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one

C21H30O3 — CID 57434787

IUPAC9-hydroxy-7-(2-methyloctan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one
SMILESCCCCCCC(C)(C)c1cc(O)c2c(c1)OC1C(=O)CCCC21
InChIInChI=1S/C21H30O3/c1-4-5-6-7-11-21(2,3)14-12-17(23)19-15-9-8-10-16(22)20(15)24-18(19)13-14/h12-13,15,20,23H,4-11H2,1-3H3
InChIKeyHNFUQJZHJZSOHA-UHFFFAOYSA-N
MW330.47 g/mol
LogP5.24
Rot. Bonds6

About 9-hydroxy-7-(2-methyloctan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one

9-hydroxy-7-(2-methyloctan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one (PubChem CID 57434787) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is 9-hydroxy-7-(2-methyloctan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one.

Molecular Properties

Compound Name9-hydroxy-7-(2-methyloctan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one
PubChem CID57434787
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name9-hydroxy-7-(2-methyloctan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one
SMILESCCCCCCC(C)(C)c1cc(O)c2c(c1)OC1C(=O)CCCC21
InChIInChI=1S/C21H30O3/c1-4-5-6-7-11-21(2,3)14-12-17(23)19-15-9-8-10-16(22)20(15)24-18(19)13-14/h12-13,15,20,23H,4-11H2,1-3H3
InChIKeyHNFUQJZHJZSOHA-UHFFFAOYSA-N
XLogP5.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.47
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-7-(2-methyloctan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one?
The IUPAC name of 9-hydroxy-7-(2-methyloctan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one (CID 57434787) is 9-hydroxy-7-(2-methyloctan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one.
What is the SMILES notation for 9-hydroxy-7-(2-methyloctan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one?
The canonical SMILES for 9-hydroxy-7-(2-methyloctan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one is CCCCCCC(C)(C)c1cc(O)c2c(c1)OC1C(=O)CCCC21.
What is the InChIKey of 9-hydroxy-7-(2-methyloctan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one?
The InChIKey is HNFUQJZHJZSOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3/c1-4-5-6-7-11-21(2,3)14-12-17(23)19-15-9-8-10-16(22)20(15)24-18(19)13-14/h12-13,15,20,23H,4-11H2,1-3H3.
What are the key properties of 9-hydroxy-7-(2-methyloctan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one?
9-hydroxy-7-(2-methyloctan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one has a molecular weight of 330.47 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-7-(2-methyloctan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one is sourced from PubChem (CID 57434787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).