(3S,4R,5R)-2-[[3-[7-(dihydroxymethyl)-2,2-dimethyl-3H-1-benzofuran-5-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C36H50N2O8 — CID 59725092

About (3S,4R,5R)-2-[[3-[7-(dihydroxymethyl)-2,2-dimethyl-3H-1-benzofuran-5-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4R,5R)-2-[[3-[7-(dihydroxymethyl)-2,2-dimethyl-3H-1-benzofuran-5-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 59725092) has the molecular formula C36H50N2O8 and a molecular weight of 638.80 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[7-(dihydroxymethyl)-2,2-dimethyl-3H-1-benzofuran-5-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R,5R)-2-[[3-[7-(dihydroxymethyl)-2,2-dimethyl-3H-1-benzofuran-5-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 59725092
• Molecular Formula: C36H50N2O8
• Molecular Weight: 638.80 g/mol
• Exact Mass: 638.36
• IUPAC Name: (3S,4R,5R)-2-[[3-[7-(dihydroxymethyl)-2,2-dimethyl-3H-1-benzofuran-5-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@@H]3C[C@H]([C@@H]2C)C3(C)C)cccc1-c1cc2c(c(C(O)O)c1)OC(C)(C)C2
• InChI: InChI=1S/C36H50N2O8/c1-18-26-13-23(36(26,5)6)14-27(18)37-33(41)30-29(19(2)40)28(17-39)46-38(30)16-20-9-8-10-24(31(20)44-7)21-11-22-15-35(3,4)45-32(22)25(12-21)34(42)43/h8-12,18-19,23,26-30,34,39-40,42-43H,13-17H2,1-7H3,(H,37,41)/t18-,19-,23-,26+,27-,28-,29+,30-/m0/s1
• InChIKey: ILXQSRJSMWPIHK-XZVYJKQYSA-N
• XLogP: 3.72
• TPSA: 140.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.80
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[7-(dihydroxymethyl)-2,2-dimethyl-3H-1-benzofuran-5-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The IUPAC name of (3S,4R,5R)-2-[[3-[7-(dihydroxymethyl)-2,2-dimethyl-3H-1-benzofuran-5-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 59725092) is (3S,4R,5R)-2-[[3-[7-(dihydroxymethyl)-2,2-dimethyl-3H-1-benzofuran-5-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

What is the SMILES notation for (3S,4R,5R)-2-[[3-[7-(dihydroxymethyl)-2,2-dimethyl-3H-1-benzofuran-5-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The canonical SMILES for (3S,4R,5R)-2-[[3-[7-(dihydroxymethyl)-2,2-dimethyl-3H-1-benzofuran-5-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@@H]3C[C@H]([C@@H]2C)C3(C)C)cccc1-c1cc2c(c(C(O)O)c1)OC(C)(C)C2.

What is the InChIKey of (3S,4R,5R)-2-[[3-[7-(dihydroxymethyl)-2,2-dimethyl-3H-1-benzofuran-5-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The InChIKey is ILXQSRJSMWPIHK-XZVYJKQYSA-N. The full InChI is InChI=1S/C36H50N2O8/c1-18-26-13-23(36(26,5)6)14-27(18)37-33(41)30-29(19(2)40)28(17-39)46-38(30)16-20-9-8-10-24(31(20)44-7)21-11-22-15-35(3,4)45-32(22)25(12-21)34(42)43/h8-12,18-19,23,26-30,34,39-40,42-43H,13-17H2,1-7H3,(H,37,41)/t18-,19-,23-,26+,27-,28-,29+,30-/m0/s1.

What are the key properties of (3S,4R,5R)-2-[[3-[7-(dihydroxymethyl)-2,2-dimethyl-3H-1-benzofuran-5-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

(3S,4R,5R)-2-[[3-[7-(dihydroxymethyl)-2,2-dimethyl-3H-1-benzofuran-5-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 638.80 g/mol, XLogP of 3.72, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-[[3-[7-(dihydroxymethyl)-2,2-dimethyl-3H-1-benzofuran-5-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 59725092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).