methyl (1R,4S,5S,8R)-3-oxo-8-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-oxabicyclo[2.2.2]octane-5-carboxylate

C23H30O14 — CID 11005943

IUPACmethyl (1R,4S,5S,8R)-3-oxo-8-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-oxabicyclo[2.2.2]octane-5-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]2C[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]1C(=O)O2
InChIInChI=1S/C23H30O14/c1-9(24)31-8-16-18(32-10(2)25)19(33-11(3)26)20(34-12(4)27)23(37-16)36-15-7-13-6-14(21(28)30-5)17(15)22(29)35-13/h13-20,23H,6-8H2,1-5H3/t13-,14+,15-,16-,17+,18-,19+,20-,23-/m1/s1
InChIKeyCVMQJCMDSJHDNZ-PMOZWHOQSA-N
MW530.48 g/mol
LogP-0.42
Rot. Bonds8

About methyl (1R,4S,5S,8R)-3-oxo-8-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-oxabicyclo[2.2.2]octane-5-carboxylate

methyl (1R,4S,5S,8R)-3-oxo-8-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-oxabicyclo[2.2.2]octane-5-carboxylate (PubChem CID 11005943) has the molecular formula C23H30O14 and a molecular weight of 530.48 g/mol. Its IUPAC name is methyl (1R,4S,5S,8R)-3-oxo-8-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-oxabicyclo[2.2.2]octane-5-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,5S,8R)-3-oxo-8-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-oxabicyclo[2.2.2]octane-5-carboxylate
PubChem CID11005943
Molecular FormulaC23H30O14
Molecular Weight530.48 g/mol
Exact Mass530.16
IUPAC Namemethyl (1R,4S,5S,8R)-3-oxo-8-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-oxabicyclo[2.2.2]octane-5-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]2C[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]1C(=O)O2
InChIInChI=1S/C23H30O14/c1-9(24)31-8-16-18(32-10(2)25)19(33-11(3)26)20(34-12(4)27)23(37-16)36-15-7-13-6-14(21(28)30-5)17(15)22(29)35-13/h13-20,23H,6-8H2,1-5H3/t13-,14+,15-,16-,17+,18-,19+,20-,23-/m1/s1
InChIKeyCVMQJCMDSJHDNZ-PMOZWHOQSA-N
XLogP-0.42
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.48
LogP ≤ 5-0.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl (1R,4S,5S,8R)-3-oxo-8-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-oxabicyclo[2.2.2]octane-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,5S,8R)-3-oxo-8-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-oxabicyclo[2.2.2]octane-5-carboxylate?
The IUPAC name of methyl (1R,4S,5S,8R)-3-oxo-8-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-oxabicyclo[2.2.2]octane-5-carboxylate (CID 11005943) is methyl (1R,4S,5S,8R)-3-oxo-8-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-oxabicyclo[2.2.2]octane-5-carboxylate.
What is the SMILES notation for methyl (1R,4S,5S,8R)-3-oxo-8-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-oxabicyclo[2.2.2]octane-5-carboxylate?
The canonical SMILES for methyl (1R,4S,5S,8R)-3-oxo-8-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-oxabicyclo[2.2.2]octane-5-carboxylate is COC(=O)[C@H]1C[C@@H]2C[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]1C(=O)O2.
What is the InChIKey of methyl (1R,4S,5S,8R)-3-oxo-8-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-oxabicyclo[2.2.2]octane-5-carboxylate?
The InChIKey is CVMQJCMDSJHDNZ-PMOZWHOQSA-N. The full InChI is InChI=1S/C23H30O14/c1-9(24)31-8-16-18(32-10(2)25)19(33-11(3)26)20(34-12(4)27)23(37-16)36-15-7-13-6-14(21(28)30-5)17(15)22(29)35-13/h13-20,23H,6-8H2,1-5H3/t13-,14+,15-,16-,17+,18-,19+,20-,23-/m1/s1.
What are the key properties of methyl (1R,4S,5S,8R)-3-oxo-8-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-oxabicyclo[2.2.2]octane-5-carboxylate?
methyl (1R,4S,5S,8R)-3-oxo-8-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-oxabicyclo[2.2.2]octane-5-carboxylate has a molecular weight of 530.48 g/mol, XLogP of -0.42, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,5S,8R)-3-oxo-8-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-oxabicyclo[2.2.2]octane-5-carboxylate is sourced from PubChem (CID 11005943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).