methyl (2R,4S,5R,6R)-2,4-diacetyloxy-5-(diacetylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C24H33NO15 — CID 53378047

IUPACmethyl (2R,4S,5R,6R)-2,4-diacetyloxy-5-(diacetylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@]1(OC(C)=O)C[C@H](OC(C)=O)[C@@H](N(C(C)=O)C(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C24H33NO15/c1-11(26)25(12(2)27)20-18(36-14(4)29)9-24(23(33)34-8,39-17(7)32)40-22(20)21(38-16(6)31)19(37-15(5)30)10-35-13(3)28/h18-22H,9-10H2,1-8H3/t18-,19+,20+,21+,22+,24-/m0/s1
InChIKeyKPEVSRVXXLQIIU-LPDXNUGJSA-N
MW575.52 g/mol
LogP-0.67
Rot. Bonds10

About methyl (2R,4S,5R,6R)-2,4-diacetyloxy-5-(diacetylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2R,4S,5R,6R)-2,4-diacetyloxy-5-(diacetylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 53378047) has the molecular formula C24H33NO15 and a molecular weight of 575.52 g/mol. Its IUPAC name is methyl (2R,4S,5R,6R)-2,4-diacetyloxy-5-(diacetylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,5R,6R)-2,4-diacetyloxy-5-(diacetylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
PubChem CID53378047
Molecular FormulaC24H33NO15
Molecular Weight575.52 g/mol
Exact Mass575.19
IUPAC Namemethyl (2R,4S,5R,6R)-2,4-diacetyloxy-5-(diacetylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@]1(OC(C)=O)C[C@H](OC(C)=O)[C@@H](N(C(C)=O)C(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C24H33NO15/c1-11(26)25(12(2)27)20-18(36-14(4)29)9-24(23(33)34-8,39-17(7)32)40-22(20)21(38-16(6)31)19(37-15(5)30)10-35-13(3)28/h18-22H,9-10H2,1-8H3/t18-,19+,20+,21+,22+,24-/m0/s1
InChIKeyKPEVSRVXXLQIIU-LPDXNUGJSA-N
XLogP-0.67
TPSA204.41 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.52
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R,6R)-2,4-diacetyloxy-5-(diacetylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (2R,4S,5R,6R)-2,4-diacetyloxy-5-(diacetylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 53378047) is methyl (2R,4S,5R,6R)-2,4-diacetyloxy-5-(diacetylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,5R,6R)-2,4-diacetyloxy-5-(diacetylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2R,4S,5R,6R)-2,4-diacetyloxy-5-(diacetylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)[C@]1(OC(C)=O)C[C@H](OC(C)=O)[C@@H](N(C(C)=O)C(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)-2,4-diacetyloxy-5-(diacetylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The InChIKey is KPEVSRVXXLQIIU-LPDXNUGJSA-N. The full InChI is InChI=1S/C24H33NO15/c1-11(26)25(12(2)27)20-18(36-14(4)29)9-24(23(33)34-8,39-17(7)32)40-22(20)21(38-16(6)31)19(37-15(5)30)10-35-13(3)28/h18-22H,9-10H2,1-8H3/t18-,19+,20+,21+,22+,24-/m0/s1.
What are the key properties of methyl (2R,4S,5R,6R)-2,4-diacetyloxy-5-(diacetylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
methyl (2R,4S,5R,6R)-2,4-diacetyloxy-5-(diacetylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 575.52 g/mol, XLogP of -0.67, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5R,6R)-2,4-diacetyloxy-5-(diacetylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 53378047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).