methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-methylbutoxy)oxane-2-carboxylate

C18H28O10 — CID 102451497

IUPACmethyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-methylbutoxy)oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](OCCC(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H28O10/c1-9(2)7-8-24-18-16(27-12(5)21)14(26-11(4)20)13(25-10(3)19)15(28-18)17(22)23-6/h9,13-16,18H,7-8H2,1-6H3/t13-,14-,15-,16+,18+/m0/s1
InChIKeyQJLSBRRINCGZRM-YXISZKLHSA-N
MW404.41 g/mol
LogP0.74
Rot. Bonds8

About methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-methylbutoxy)oxane-2-carboxylate

methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-methylbutoxy)oxane-2-carboxylate (PubChem CID 102451497) has the molecular formula C18H28O10 and a molecular weight of 404.41 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-methylbutoxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-methylbutoxy)oxane-2-carboxylate
PubChem CID102451497
Molecular FormulaC18H28O10
Molecular Weight404.41 g/mol
Exact Mass404.17
IUPAC Namemethyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-methylbutoxy)oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](OCCC(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H28O10/c1-9(2)7-8-24-18-16(27-12(5)21)14(26-11(4)20)13(25-10(3)19)15(28-18)17(22)23-6/h9,13-16,18H,7-8H2,1-6H3/t13-,14-,15-,16+,18+/m0/s1
InChIKeyQJLSBRRINCGZRM-YXISZKLHSA-N
XLogP0.74
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-methylbutoxy)oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-methylbutoxy)oxane-2-carboxylate (CID 102451497) is methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-methylbutoxy)oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-methylbutoxy)oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-methylbutoxy)oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](OCCC(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-methylbutoxy)oxane-2-carboxylate?
The InChIKey is QJLSBRRINCGZRM-YXISZKLHSA-N. The full InChI is InChI=1S/C18H28O10/c1-9(2)7-8-24-18-16(27-12(5)21)14(26-11(4)20)13(25-10(3)19)15(28-18)17(22)23-6/h9,13-16,18H,7-8H2,1-6H3/t13-,14-,15-,16+,18+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-methylbutoxy)oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-methylbutoxy)oxane-2-carboxylate has a molecular weight of 404.41 g/mol, XLogP of 0.74, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-methylbutoxy)oxane-2-carboxylate is sourced from PubChem (CID 102451497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).