methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-phenylmethoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C25H31N3O12 — CID 10769301

IUPACmethyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-phenylmethoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(OCc2ccccc2)C[C@H](OC(C)=O)[C@@H](N=[N+]=[N-])[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C25H31N3O12/c1-14(29)35-13-20(38-16(3)31)22(39-17(4)32)23-21(27-28-26)19(37-15(2)30)11-25(40-23,24(33)34-5)36-12-18-9-7-6-8-10-18/h6-10,19-23H,11-13H2,1-5H3/t19-,20+,21+,22+,23+,25+/m0/s1
InChIKeyDYJMSVMHSWFMKP-QULIQSTESA-N
MW565.53 g/mol
LogP1.90
Rot. Bonds12

About methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-phenylmethoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-phenylmethoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 10769301) has the molecular formula C25H31N3O12 and a molecular weight of 565.53 g/mol. Its IUPAC name is methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-phenylmethoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-phenylmethoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
PubChem CID10769301
Molecular FormulaC25H31N3O12
Molecular Weight565.53 g/mol
Exact Mass565.19
IUPAC Namemethyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-phenylmethoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(OCc2ccccc2)C[C@H](OC(C)=O)[C@@H](N=[N+]=[N-])[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C25H31N3O12/c1-14(29)35-13-20(38-16(3)31)22(39-17(4)32)23-21(27-28-26)19(37-15(2)30)11-25(40-23,24(33)34-5)36-12-18-9-7-6-8-10-18/h6-10,19-23H,11-13H2,1-5H3/t19-,20+,21+,22+,23+,25+/m0/s1
InChIKeyDYJMSVMHSWFMKP-QULIQSTESA-N
XLogP1.90
TPSA198.72 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.53
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-phenylmethoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-phenylmethoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 10769301) is methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-phenylmethoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-phenylmethoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-phenylmethoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)[C@@]1(OCc2ccccc2)C[C@H](OC(C)=O)[C@@H](N=[N+]=[N-])[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-phenylmethoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The InChIKey is DYJMSVMHSWFMKP-QULIQSTESA-N. The full InChI is InChI=1S/C25H31N3O12/c1-14(29)35-13-20(38-16(3)31)22(39-17(4)32)23-21(27-28-26)19(37-15(2)30)11-25(40-23,24(33)34-5)36-12-18-9-7-6-8-10-18/h6-10,19-23H,11-13H2,1-5H3/t19-,20+,21+,22+,23+,25+/m0/s1.
What are the key properties of methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-phenylmethoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-phenylmethoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 565.53 g/mol, XLogP of 1.90, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-phenylmethoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 10769301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).