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

C27H35NO13 — CID 11124728

IUPACmethyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-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](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C27H35NO13/c1-15(29)28-23-21(38-17(3)31)12-27(26(34)35-6,37-13-20-10-8-7-9-11-20)41-25(23)24(40-19(5)33)22(39-18(4)32)14-36-16(2)30/h7-11,21-25H,12-14H2,1-6H3,(H,28,29)/t21-,22+,23+,24+,25+,27+/m0/s1
InChIKeyPCDVSOJVTSULHL-XDRRYPFFSA-N
MW581.57 g/mol
LogP0.72
Rot. Bonds12

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

methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenylmethoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 11124728) has the molecular formula C27H35NO13 and a molecular weight of 581.57 g/mol. Its IUPAC name is methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenylmethoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenylmethoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
PubChem CID11124728
Molecular FormulaC27H35NO13
Molecular Weight581.57 g/mol
Exact Mass581.21
IUPAC Namemethyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-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](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C27H35NO13/c1-15(29)28-23-21(38-17(3)31)12-27(26(34)35-6,37-13-20-10-8-7-9-11-20)41-25(23)24(40-19(5)33)22(39-18(4)32)14-36-16(2)30/h7-11,21-25H,12-14H2,1-6H3,(H,28,29)/t21-,22+,23+,24+,25+,27+/m0/s1
InChIKeyPCDVSOJVTSULHL-XDRRYPFFSA-N
XLogP0.72
TPSA179.06 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.57
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenylmethoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenylmethoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 11124728) is methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenylmethoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenylmethoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-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](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,4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenylmethoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The InChIKey is PCDVSOJVTSULHL-XDRRYPFFSA-N. The full InChI is InChI=1S/C27H35NO13/c1-15(29)28-23-21(38-17(3)31)12-27(26(34)35-6,37-13-20-10-8-7-9-11-20)41-25(23)24(40-19(5)33)22(39-18(4)32)14-36-16(2)30/h7-11,21-25H,12-14H2,1-6H3,(H,28,29)/t21-,22+,23+,24+,25+,27+/m0/s1.
What are the key properties of methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenylmethoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenylmethoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 581.57 g/mol, XLogP of 0.72, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenylmethoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 11124728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).