[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-ethyl-8-methoxy-2-oxo-1H-quinolin-4-yl)oxy]oxan-2-yl]methyl acetate

C26H31NO12 — CID 139078982

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-ethyl-8-methoxy-2-oxo-1H-quinolin-4-yl)oxy]oxan-2-yl]methyl acetate
SMILESCCc1c(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c2cccc(OC)c2[nH]c1=O
InChIInChI=1S/C26H31NO12/c1-7-16-21(17-9-8-10-18(33-6)20(17)27-25(16)32)39-26-24(37-15(5)31)23(36-14(4)30)22(35-13(3)29)19(38-26)11-34-12(2)28/h8-10,19,22-24,26H,7,11H2,1-6H3,(H,27,32)/t19-,22-,23+,24-,26+/m1/s1
InChIKeyOQMMIMUOCBJCSS-MNDUUMEHSA-N
MW549.53 g/mol
LogP1.56
Rot. Bonds9

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-ethyl-8-methoxy-2-oxo-1H-quinolin-4-yl)oxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-ethyl-8-methoxy-2-oxo-1H-quinolin-4-yl)oxy]oxan-2-yl]methyl acetate (PubChem CID 139078982) has the molecular formula C26H31NO12 and a molecular weight of 549.53 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-ethyl-8-methoxy-2-oxo-1H-quinolin-4-yl)oxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-ethyl-8-methoxy-2-oxo-1H-quinolin-4-yl)oxy]oxan-2-yl]methyl acetate
PubChem CID139078982
Molecular FormulaC26H31NO12
Molecular Weight549.53 g/mol
Exact Mass549.18
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-ethyl-8-methoxy-2-oxo-1H-quinolin-4-yl)oxy]oxan-2-yl]methyl acetate
SMILESCCc1c(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c2cccc(OC)c2[nH]c1=O
InChIInChI=1S/C26H31NO12/c1-7-16-21(17-9-8-10-18(33-6)20(17)27-25(16)32)39-26-24(37-15(5)31)23(36-14(4)30)22(35-13(3)29)19(38-26)11-34-12(2)28/h8-10,19,22-24,26H,7,11H2,1-6H3,(H,27,32)/t19-,22-,23+,24-,26+/m1/s1
InChIKeyOQMMIMUOCBJCSS-MNDUUMEHSA-N
XLogP1.56
TPSA165.75 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.53
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-ethyl-8-methoxy-2-oxo-1H-quinolin-4-yl)oxy]oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-ethyl-8-methoxy-2-oxo-1H-quinolin-4-yl)oxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-ethyl-8-methoxy-2-oxo-1H-quinolin-4-yl)oxy]oxan-2-yl]methyl acetate (CID 139078982) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-ethyl-8-methoxy-2-oxo-1H-quinolin-4-yl)oxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-ethyl-8-methoxy-2-oxo-1H-quinolin-4-yl)oxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-ethyl-8-methoxy-2-oxo-1H-quinolin-4-yl)oxy]oxan-2-yl]methyl acetate is CCc1c(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c2cccc(OC)c2[nH]c1=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-ethyl-8-methoxy-2-oxo-1H-quinolin-4-yl)oxy]oxan-2-yl]methyl acetate?
The InChIKey is OQMMIMUOCBJCSS-MNDUUMEHSA-N. The full InChI is InChI=1S/C26H31NO12/c1-7-16-21(17-9-8-10-18(33-6)20(17)27-25(16)32)39-26-24(37-15(5)31)23(36-14(4)30)22(35-13(3)29)19(38-26)11-34-12(2)28/h8-10,19,22-24,26H,7,11H2,1-6H3,(H,27,32)/t19-,22-,23+,24-,26+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-ethyl-8-methoxy-2-oxo-1H-quinolin-4-yl)oxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-ethyl-8-methoxy-2-oxo-1H-quinolin-4-yl)oxy]oxan-2-yl]methyl acetate has a molecular weight of 549.53 g/mol, XLogP of 1.56, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3-ethyl-8-methoxy-2-oxo-1H-quinolin-4-yl)oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 139078982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).