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

C20H28O3 — CID 12000974

IUPAC9-hydroxy-7-(2-methylheptan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one
SMILESCCCCCC(C)(C)c1cc(O)c2c(c1)OC1C(=O)CCCC21
InChIInChI=1S/C20H28O3/c1-4-5-6-10-20(2,3)13-11-16(22)18-14-8-7-9-15(21)19(14)23-17(18)12-13/h11-12,14,19,22H,4-10H2,1-3H3
InChIKeyBSCGIUXXXIVTTM-UHFFFAOYSA-N
MW316.44 g/mol
LogP4.85
Rot. Bonds5

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

9-hydroxy-7-(2-methylheptan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one (PubChem CID 12000974) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 9-hydroxy-7-(2-methylheptan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one.

Molecular Properties

Compound Name9-hydroxy-7-(2-methylheptan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one
PubChem CID12000974
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name9-hydroxy-7-(2-methylheptan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one
SMILESCCCCCC(C)(C)c1cc(O)c2c(c1)OC1C(=O)CCCC21
InChIInChI=1S/C20H28O3/c1-4-5-6-10-20(2,3)13-11-16(22)18-14-8-7-9-15(21)19(14)23-17(18)12-13/h11-12,14,19,22H,4-10H2,1-3H3
InChIKeyBSCGIUXXXIVTTM-UHFFFAOYSA-N
XLogP4.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.85
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-methylheptan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one?
The IUPAC name of 9-hydroxy-7-(2-methylheptan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one (CID 12000974) is 9-hydroxy-7-(2-methylheptan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one.
What is the SMILES notation for 9-hydroxy-7-(2-methylheptan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one?
The canonical SMILES for 9-hydroxy-7-(2-methylheptan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one is CCCCCC(C)(C)c1cc(O)c2c(c1)OC1C(=O)CCCC21.
What is the InChIKey of 9-hydroxy-7-(2-methylheptan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one?
The InChIKey is BSCGIUXXXIVTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-4-5-6-10-20(2,3)13-11-16(22)18-14-8-7-9-15(21)19(14)23-17(18)12-13/h11-12,14,19,22H,4-10H2,1-3H3.
What are the key properties of 9-hydroxy-7-(2-methylheptan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one?
9-hydroxy-7-(2-methylheptan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one has a molecular weight of 316.44 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-7-(2-methylheptan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one is sourced from PubChem (CID 12000974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).