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

C25H36FNO15 — CID 155519301

IUPACmethyl (3R,4R,5S,6R)-2,4-diacetyloxy-5-(butoxycarbonylamino)-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCCCCOC(=O)N[C@H]1[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)OC(OC(C)=O)(C(=O)OC)[C@H](F)[C@@H]1OC(C)=O
InChIInChI=1S/C25H36FNO15/c1-8-9-10-36-24(34)27-18-20(19(39-14(4)30)17(38-13(3)29)11-37-12(2)28)42-25(23(33)35-7,41-16(6)32)22(26)21(18)40-15(5)31/h17-22H,8-11H2,1-7H3,(H,27,34)/t17-,18+,19-,20-,21-,22-,25?/m1/s1
InChIKeyULGQDYRCGLFTEM-KXNMYRQBSA-N
MW609.55 g/mol
LogP0.41
Rot. Bonds13

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

methyl (3R,4R,5S,6R)-2,4-diacetyloxy-5-(butoxycarbonylamino)-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 155519301) has the molecular formula C25H36FNO15 and a molecular weight of 609.55 g/mol. Its IUPAC name is methyl (3R,4R,5S,6R)-2,4-diacetyloxy-5-(butoxycarbonylamino)-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R,5S,6R)-2,4-diacetyloxy-5-(butoxycarbonylamino)-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
PubChem CID155519301
Molecular FormulaC25H36FNO15
Molecular Weight609.55 g/mol
Exact Mass609.21
IUPAC Namemethyl (3R,4R,5S,6R)-2,4-diacetyloxy-5-(butoxycarbonylamino)-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCCCCOC(=O)N[C@H]1[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)OC(OC(C)=O)(C(=O)OC)[C@H](F)[C@@H]1OC(C)=O
InChIInChI=1S/C25H36FNO15/c1-8-9-10-36-24(34)27-18-20(19(39-14(4)30)17(38-13(3)29)11-37-12(2)28)42-25(23(33)35-7,41-16(6)32)22(26)21(18)40-15(5)31/h17-22H,8-11H2,1-7H3,(H,27,34)/t17-,18+,19-,20-,21-,22-,25?/m1/s1
InChIKeyULGQDYRCGLFTEM-KXNMYRQBSA-N
XLogP0.41
TPSA205.36 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.55
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze methyl (3R,4R,5S,6R)-2,4-diacetyloxy-5-(butoxycarbonylamino)-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R,5S,6R)-2,4-diacetyloxy-5-(butoxycarbonylamino)-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (3R,4R,5S,6R)-2,4-diacetyloxy-5-(butoxycarbonylamino)-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 155519301) is methyl (3R,4R,5S,6R)-2,4-diacetyloxy-5-(butoxycarbonylamino)-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (3R,4R,5S,6R)-2,4-diacetyloxy-5-(butoxycarbonylamino)-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (3R,4R,5S,6R)-2,4-diacetyloxy-5-(butoxycarbonylamino)-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is CCCCOC(=O)N[C@H]1[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)OC(OC(C)=O)(C(=O)OC)[C@H](F)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (3R,4R,5S,6R)-2,4-diacetyloxy-5-(butoxycarbonylamino)-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The InChIKey is ULGQDYRCGLFTEM-KXNMYRQBSA-N. The full InChI is InChI=1S/C25H36FNO15/c1-8-9-10-36-24(34)27-18-20(19(39-14(4)30)17(38-13(3)29)11-37-12(2)28)42-25(23(33)35-7,41-16(6)32)22(26)21(18)40-15(5)31/h17-22H,8-11H2,1-7H3,(H,27,34)/t17-,18+,19-,20-,21-,22-,25?/m1/s1.
What are the key properties of methyl (3R,4R,5S,6R)-2,4-diacetyloxy-5-(butoxycarbonylamino)-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
methyl (3R,4R,5S,6R)-2,4-diacetyloxy-5-(butoxycarbonylamino)-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 609.55 g/mol, XLogP of 0.41, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R,5S,6R)-2,4-diacetyloxy-5-(butoxycarbonylamino)-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 155519301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).