N-[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-3-(phenoxymethyl)furan-2-carboxamide

C21H25NO4 — CID 100899029

IUPACN-[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-3-(phenoxymethyl)furan-2-carboxamide
SMILESCC1(C)[C@H](NC(=O)c2occc2COc2ccccc2)[C@H]2CCCO[C@H]21
InChIInChI=1S/C21H25NO4/c1-21(2)18(16-9-6-11-25-19(16)21)22-20(23)17-14(10-12-24-17)13-26-15-7-4-3-5-8-15/h3-5,7-8,10,12,16,18-19H,6,9,11,13H2,1-2H3,(H,22,23)/t16-,18-,19-/m1/s1
InChIKeyBJHWMBOCTOTIMR-BHIYHBOVSA-N
MW355.43 g/mol
LogP3.79
Rot. Bonds5

About N-[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-3-(phenoxymethyl)furan-2-carboxamide

N-[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-3-(phenoxymethyl)furan-2-carboxamide (PubChem CID 100899029) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is N-[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-3-(phenoxymethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-3-(phenoxymethyl)furan-2-carboxamide
PubChem CID100899029
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC NameN-[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-3-(phenoxymethyl)furan-2-carboxamide
SMILESCC1(C)[C@H](NC(=O)c2occc2COc2ccccc2)[C@H]2CCCO[C@H]21
InChIInChI=1S/C21H25NO4/c1-21(2)18(16-9-6-11-25-19(16)21)22-20(23)17-14(10-12-24-17)13-26-15-7-4-3-5-8-15/h3-5,7-8,10,12,16,18-19H,6,9,11,13H2,1-2H3,(H,22,23)/t16-,18-,19-/m1/s1
InChIKeyBJHWMBOCTOTIMR-BHIYHBOVSA-N
XLogP3.79
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-3-(phenoxymethyl)furan-2-carboxamide?
The IUPAC name of N-[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-3-(phenoxymethyl)furan-2-carboxamide (CID 100899029) is N-[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-3-(phenoxymethyl)furan-2-carboxamide.
What is the SMILES notation for N-[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-3-(phenoxymethyl)furan-2-carboxamide?
The canonical SMILES for N-[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-3-(phenoxymethyl)furan-2-carboxamide is CC1(C)[C@H](NC(=O)c2occc2COc2ccccc2)[C@H]2CCCO[C@H]21.
What is the InChIKey of N-[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-3-(phenoxymethyl)furan-2-carboxamide?
The InChIKey is BJHWMBOCTOTIMR-BHIYHBOVSA-N. The full InChI is InChI=1S/C21H25NO4/c1-21(2)18(16-9-6-11-25-19(16)21)22-20(23)17-14(10-12-24-17)13-26-15-7-4-3-5-8-15/h3-5,7-8,10,12,16,18-19H,6,9,11,13H2,1-2H3,(H,22,23)/t16-,18-,19-/m1/s1.
What are the key properties of N-[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-3-(phenoxymethyl)furan-2-carboxamide?
N-[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-3-(phenoxymethyl)furan-2-carboxamide has a molecular weight of 355.43 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-3-(phenoxymethyl)furan-2-carboxamide is sourced from PubChem (CID 100899029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).