methyl (2R,3R,6S)-3-acetamido-6-(4-tert-butyl-1-hydroxycyclohexyl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate

C28H43NO11 — CID 134950242

About methyl (2R,3R,6S)-3-acetamido-6-(4-tert-butyl-1-hydroxycyclohexyl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate

methyl (2R,3R,6S)-3-acetamido-6-(4-tert-butyl-1-hydroxycyclohexyl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate (PubChem CID 134950242) has the molecular formula C28H43NO11 and a molecular weight of 569.65 g/mol. Its IUPAC name is methyl (2R,3R,6S)-3-acetamido-6-(4-tert-butyl-1-hydroxycyclohexyl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3R,6S)-3-acetamido-6-(4-tert-butyl-1-hydroxycyclohexyl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate
• PubChem CID: 134950242
• Molecular Formula: C28H43NO11
• Molecular Weight: 569.65 g/mol
• Exact Mass: 569.28
• IUPAC Name: methyl (2R,3R,6S)-3-acetamido-6-(4-tert-butyl-1-hydroxycyclohexyl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate
• SMILES: COC(=O)[C@@]1(C2(O)CCC(C(C)(C)C)CC2)C=C[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
• InChI: InChI=1S/C28H43NO11/c1-16(30)29-21-11-14-28(25(34)36-8,27(35)12-9-20(10-13-27)26(5,6)7)40-23(21)24(39-19(4)33)22(38-18(3)32)15-37-17(2)31/h11,14,20-24,35H,9-10,12-13,15H2,1-8H3,(H,29,30)/t20?,21-,22-,23-,24-,27?,28-/m1/s1
• InChIKey: MGCUWOYYKMLPFS-FQZYCBLMSA-N
• XLogP: 1.75
• TPSA: 163.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.65
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,6S)-3-acetamido-6-(4-tert-butyl-1-hydroxycyclohexyl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate?

The IUPAC name of methyl (2R,3R,6S)-3-acetamido-6-(4-tert-butyl-1-hydroxycyclohexyl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate (CID 134950242) is methyl (2R,3R,6S)-3-acetamido-6-(4-tert-butyl-1-hydroxycyclohexyl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate.

What is the SMILES notation for methyl (2R,3R,6S)-3-acetamido-6-(4-tert-butyl-1-hydroxycyclohexyl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate?

The canonical SMILES for methyl (2R,3R,6S)-3-acetamido-6-(4-tert-butyl-1-hydroxycyclohexyl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate is COC(=O)[C@@]1(C2(O)CCC(C(C)(C)C)CC2)C=C[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.

What is the InChIKey of methyl (2R,3R,6S)-3-acetamido-6-(4-tert-butyl-1-hydroxycyclohexyl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate?

The InChIKey is MGCUWOYYKMLPFS-FQZYCBLMSA-N. The full InChI is InChI=1S/C28H43NO11/c1-16(30)29-21-11-14-28(25(34)36-8,27(35)12-9-20(10-13-27)26(5,6)7)40-23(21)24(39-19(4)33)22(38-18(3)32)15-37-17(2)31/h11,14,20-24,35H,9-10,12-13,15H2,1-8H3,(H,29,30)/t20?,21-,22-,23-,24-,27?,28-/m1/s1.

What are the key properties of methyl (2R,3R,6S)-3-acetamido-6-(4-tert-butyl-1-hydroxycyclohexyl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate?

methyl (2R,3R,6S)-3-acetamido-6-(4-tert-butyl-1-hydroxycyclohexyl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate has a molecular weight of 569.65 g/mol, XLogP of 1.75, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3R,6S)-3-acetamido-6-(4-tert-butyl-1-hydroxycyclohexyl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate is sourced from PubChem (CID 134950242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).