[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-[(2R)-3-phenylmethoxy-2-(prop-2-enoxycarbonylamino)propoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate

C29H37Cl3N2O13 — CID 68843831

About [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-[(2R)-3-phenylmethoxy-2-(prop-2-enoxycarbonylamino)propoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate

[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-[(2R)-3-phenylmethoxy-2-(prop-2-enoxycarbonylamino)propoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate (PubChem CID 68843831) has the molecular formula C29H37Cl3N2O13 and a molecular weight of 727.97 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-[(2R)-3-phenylmethoxy-2-(prop-2-enoxycarbonylamino)propoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-[(2R)-3-phenylmethoxy-2-(prop-2-enoxycarbonylamino)propoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
• PubChem CID: 68843831
• Molecular Formula: C29H37Cl3N2O13
• Molecular Weight: 727.97 g/mol
• Exact Mass: 726.14
• IUPAC Name: [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-[(2R)-3-phenylmethoxy-2-(prop-2-enoxycarbonylamino)propoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
• SMILES: C=CCOC(=O)N[C@H](COCc1ccccc1)CO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1NC(=O)OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C29H37Cl3N2O13/c1-5-11-41-27(38)33-21(13-40-12-20-9-7-6-8-10-20)14-43-26-23(34-28(39)44-16-29(30,31)32)25(46-19(4)37)24(45-18(3)36)22(47-26)15-42-17(2)35/h5-10,21-26H,1,11-16H2,2-4H3,(H,33,38)(H,34,39)/t21-,22-,23+,24-,25-,26+/m1/s1
• InChIKey: YSBNMKRUSXQBMD-GOOFPYJASA-N
• XLogP: 3.12
• TPSA: 183.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.97
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-[(2R)-3-phenylmethoxy-2-(prop-2-enoxycarbonylamino)propoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-[(2R)-3-phenylmethoxy-2-(prop-2-enoxycarbonylamino)propoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate (CID 68843831) is [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-[(2R)-3-phenylmethoxy-2-(prop-2-enoxycarbonylamino)propoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-[(2R)-3-phenylmethoxy-2-(prop-2-enoxycarbonylamino)propoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-[(2R)-3-phenylmethoxy-2-(prop-2-enoxycarbonylamino)propoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate is C=CCOC(=O)N[C@H](COCc1ccccc1)CO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1NC(=O)OCC(Cl)(Cl)Cl.

What is the InChIKey of [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-[(2R)-3-phenylmethoxy-2-(prop-2-enoxycarbonylamino)propoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate?

The InChIKey is YSBNMKRUSXQBMD-GOOFPYJASA-N. The full InChI is InChI=1S/C29H37Cl3N2O13/c1-5-11-41-27(38)33-21(13-40-12-20-9-7-6-8-10-20)14-43-26-23(34-28(39)44-16-29(30,31)32)25(46-19(4)37)24(45-18(3)36)22(47-26)15-42-17(2)35/h5-10,21-26H,1,11-16H2,2-4H3,(H,33,38)(H,34,39)/t21-,22-,23+,24-,25-,26+/m1/s1.

What are the key properties of [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-[(2R)-3-phenylmethoxy-2-(prop-2-enoxycarbonylamino)propoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate?

[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-[(2R)-3-phenylmethoxy-2-(prop-2-enoxycarbonylamino)propoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate has a molecular weight of 727.97 g/mol, XLogP of 3.12, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-[(2R)-3-phenylmethoxy-2-(prop-2-enoxycarbonylamino)propoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 68843831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).