[(2S,4R,5R,6S)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methyl N-(3,5-dimethylphenyl)carbamate

C33H39N3O8 — CID 139212220

About [(2S,4R,5R,6S)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methyl N-(3,5-dimethylphenyl)carbamate

[(2S,4R,5R,6S)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methyl N-(3,5-dimethylphenyl)carbamate (PubChem CID 139212220) has the molecular formula C33H39N3O8 and a molecular weight of 605.69 g/mol. Its IUPAC name is [(2S,4R,5R,6S)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methyl N-(3,5-dimethylphenyl)carbamate.

Molecular Properties

• Compound Name: [(2S,4R,5R,6S)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methyl N-(3,5-dimethylphenyl)carbamate
• PubChem CID: 139212220
• Molecular Formula: C33H39N3O8
• Molecular Weight: 605.69 g/mol
• Exact Mass: 605.27
• IUPAC Name: [(2S,4R,5R,6S)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methyl N-(3,5-dimethylphenyl)carbamate
• SMILES: Cc1cc(C)cc(NC(=O)OC[C@@H]2C[C@@H](OC(=O)Nc3cc(C)cc(C)c3)[C@@H](OC(=O)Nc3cc(C)cc(C)c3)[C@@H](O)O2)c1
• InChI: InChI=1S/C33H39N3O8/c1-18-7-19(2)11-24(10-18)34-31(38)41-17-27-16-28(43-32(39)35-25-12-20(3)8-21(4)13-25)29(30(37)42-27)44-33(40)36-26-14-22(5)9-23(6)15-26/h7-15,27-30,37H,16-17H2,1-6H3,(H,34,38)(H,35,39)(H,36,40)/t27-,28+,29+,30-/m0/s1
• InChIKey: LKUFYVKGYMNQTJ-KJHMZRPRSA-N
• XLogP: 6.43
• TPSA: 144.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.69
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R,6S)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methyl N-(3,5-dimethylphenyl)carbamate?

The IUPAC name of [(2S,4R,5R,6S)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methyl N-(3,5-dimethylphenyl)carbamate (CID 139212220) is [(2S,4R,5R,6S)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methyl N-(3,5-dimethylphenyl)carbamate.

What is the SMILES notation for [(2S,4R,5R,6S)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methyl N-(3,5-dimethylphenyl)carbamate?

The canonical SMILES for [(2S,4R,5R,6S)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methyl N-(3,5-dimethylphenyl)carbamate is Cc1cc(C)cc(NC(=O)OC[C@@H]2C[C@@H](OC(=O)Nc3cc(C)cc(C)c3)[C@@H](OC(=O)Nc3cc(C)cc(C)c3)[C@@H](O)O2)c1.

What is the InChIKey of [(2S,4R,5R,6S)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methyl N-(3,5-dimethylphenyl)carbamate?

The InChIKey is LKUFYVKGYMNQTJ-KJHMZRPRSA-N. The full InChI is InChI=1S/C33H39N3O8/c1-18-7-19(2)11-24(10-18)34-31(38)41-17-27-16-28(43-32(39)35-25-12-20(3)8-21(4)13-25)29(30(37)42-27)44-33(40)36-26-14-22(5)9-23(6)15-26/h7-15,27-30,37H,16-17H2,1-6H3,(H,34,38)(H,35,39)(H,36,40)/t27-,28+,29+,30-/m0/s1.

What are the key properties of [(2S,4R,5R,6S)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methyl N-(3,5-dimethylphenyl)carbamate?

[(2S,4R,5R,6S)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methyl N-(3,5-dimethylphenyl)carbamate has a molecular weight of 605.69 g/mol, XLogP of 6.43, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R,5R,6S)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxyoxan-2-yl]methyl N-(3,5-dimethylphenyl)carbamate is sourced from PubChem (CID 139212220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).