[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 3,4,7-trimethyl-1-benzofuran-2-carboxylate

C20H24O4 — CID 124858468

IUPAC[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 3,4,7-trimethyl-1-benzofuran-2-carboxylate
SMILESCc1ccc(C)c2c(C)c(C(=O)O[C@@H]3[C@@H]4CCO[C@H]4C3(C)C)oc12
InChIInChI=1S/C20H24O4/c1-10-6-7-11(2)15-14(10)12(3)16(23-15)19(21)24-18-13-8-9-22-17(13)20(18,4)5/h6-7,13,17-18H,8-9H2,1-5H3/t13-,17-,18-/m1/s1
InChIKeyOWUHUINPSMCJFT-FSPWUOQZSA-N
MW328.41 g/mol
LogP4.33
Rot. Bonds2

About [(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 3,4,7-trimethyl-1-benzofuran-2-carboxylate

[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 3,4,7-trimethyl-1-benzofuran-2-carboxylate (PubChem CID 124858468) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is [(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 3,4,7-trimethyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 3,4,7-trimethyl-1-benzofuran-2-carboxylate
PubChem CID124858468
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 3,4,7-trimethyl-1-benzofuran-2-carboxylate
SMILESCc1ccc(C)c2c(C)c(C(=O)O[C@@H]3[C@@H]4CCO[C@H]4C3(C)C)oc12
InChIInChI=1S/C20H24O4/c1-10-6-7-11(2)15-14(10)12(3)16(23-15)19(21)24-18-13-8-9-22-17(13)20(18,4)5/h6-7,13,17-18H,8-9H2,1-5H3/t13-,17-,18-/m1/s1
InChIKeyOWUHUINPSMCJFT-FSPWUOQZSA-N
XLogP4.33
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 4-nitrobenzoate
CID 100893372
[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-cyano-1H-pyrrole-2-carboxylate
CID 100909056
[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-cyano-1H-pyrrole-2-carboxylate
CID 100909057
[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 4-[(S)-methylsulfinyl]benzoate
CID 129422108
[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxylate
CID 99809878
[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxylate
CID 124729237
[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-carbamoyl-1-phenylpyrazole-3-carboxylate
CID 100907311
morpholin-4-yl-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone
CID 166191080
(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl) 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 91643163
[(1S,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 2-(dimethylamino)pyridine-4-carboxylate
CID 98892054
2-[4-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)morpholin-2-yl]acetic acid
CID 119248212
[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 2-(3-ethyl-2-oxobenzimidazol-1-yl)acetate
CID 124780854

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 3,4,7-trimethyl-1-benzofuran-2-carboxylate?
The IUPAC name of [(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 3,4,7-trimethyl-1-benzofuran-2-carboxylate (CID 124858468) is [(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 3,4,7-trimethyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 3,4,7-trimethyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 3,4,7-trimethyl-1-benzofuran-2-carboxylate is Cc1ccc(C)c2c(C)c(C(=O)O[C@@H]3[C@@H]4CCO[C@H]4C3(C)C)oc12.
What is the InChIKey of [(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 3,4,7-trimethyl-1-benzofuran-2-carboxylate?
The InChIKey is OWUHUINPSMCJFT-FSPWUOQZSA-N. The full InChI is InChI=1S/C20H24O4/c1-10-6-7-11(2)15-14(10)12(3)16(23-15)19(21)24-18-13-8-9-22-17(13)20(18,4)5/h6-7,13,17-18H,8-9H2,1-5H3/t13-,17-,18-/m1/s1.
What are the key properties of [(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 3,4,7-trimethyl-1-benzofuran-2-carboxylate?
[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 3,4,7-trimethyl-1-benzofuran-2-carboxylate has a molecular weight of 328.41 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 3,4,7-trimethyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 124858468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).