(4R,6S)-6-[1-(6-tert-butyl-2,2-dimethyl-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one

C21H30O4 — CID 67880851

IUPAC(4R,6S)-6-[1-(6-tert-butyl-2,2-dimethyl-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one
SMILESCC(c1c(C(C)(C)C)ccc2c1OC(C)(C)C2)[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C21H30O4/c1-12(16-9-14(22)10-17(23)24-16)18-15(20(2,3)4)8-7-13-11-21(5,6)25-19(13)18/h7-8,12,14,16,22H,9-11H2,1-6H3/t12?,14-,16+/m1/s1
InChIKeyJNRUCHCFYZWGNW-TUJLOAKASA-N
MW346.47 g/mol
LogP3.87
Rot. Bonds2

About (4R,6S)-6-[1-(6-tert-butyl-2,2-dimethyl-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one

(4R,6S)-6-[1-(6-tert-butyl-2,2-dimethyl-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one (PubChem CID 67880851) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (4R,6S)-6-[1-(6-tert-butyl-2,2-dimethyl-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[1-(6-tert-butyl-2,2-dimethyl-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one
PubChem CID67880851
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name(4R,6S)-6-[1-(6-tert-butyl-2,2-dimethyl-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one
SMILESCC(c1c(C(C)(C)C)ccc2c1OC(C)(C)C2)[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C21H30O4/c1-12(16-9-14(22)10-17(23)24-16)18-15(20(2,3)4)8-7-13-11-21(5,6)25-19(13)18/h7-8,12,14,16,22H,9-11H2,1-6H3/t12?,14-,16+/m1/s1
InChIKeyJNRUCHCFYZWGNW-TUJLOAKASA-N
XLogP3.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4R,6S)-6-[1-(6-tert-butyl-2,2-dimethyl-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[1-(6-tert-butyl-2,2-dimethyl-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[1-(6-tert-butyl-2,2-dimethyl-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one (CID 67880851) is (4R,6S)-6-[1-(6-tert-butyl-2,2-dimethyl-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[1-(6-tert-butyl-2,2-dimethyl-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[1-(6-tert-butyl-2,2-dimethyl-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one is CC(c1c(C(C)(C)C)ccc2c1OC(C)(C)C2)[C@@H]1C[C@@H](O)CC(=O)O1.
What is the InChIKey of (4R,6S)-6-[1-(6-tert-butyl-2,2-dimethyl-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one?
The InChIKey is JNRUCHCFYZWGNW-TUJLOAKASA-N. The full InChI is InChI=1S/C21H30O4/c1-12(16-9-14(22)10-17(23)24-16)18-15(20(2,3)4)8-7-13-11-21(5,6)25-19(13)18/h7-8,12,14,16,22H,9-11H2,1-6H3/t12?,14-,16+/m1/s1.
What are the key properties of (4R,6S)-6-[1-(6-tert-butyl-2,2-dimethyl-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[1-(6-tert-butyl-2,2-dimethyl-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one has a molecular weight of 346.47 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-[1-(6-tert-butyl-2,2-dimethyl-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 67880851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).