[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-(4-methoxyphenyl)acetyl]amino]oxan-2-yl]methyl acetate

C23H29NO11 — CID 134130727

IUPAC[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-(4-methoxyphenyl)acetyl]amino]oxan-2-yl]methyl acetate
SMILESCOc1ccc(CC(=O)N[C@H]2[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C23H29NO11/c1-12(25)31-11-18-21(32-13(2)26)22(33-14(3)27)20(23(35-18)34-15(4)28)24-19(29)10-16-6-8-17(30-5)9-7-16/h6-9,18,20-23H,10-11H2,1-5H3,(H,24,29)/t18-,20-,21-,22-,23-/m1/s1
InChIKeyUTOMBTFFVIFORY-OKKOYFSCSA-N
MW495.48 g/mol
LogP0.44
Rot. Bonds9

About [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-(4-methoxyphenyl)acetyl]amino]oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-(4-methoxyphenyl)acetyl]amino]oxan-2-yl]methyl acetate (PubChem CID 134130727) has the molecular formula C23H29NO11 and a molecular weight of 495.48 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-(4-methoxyphenyl)acetyl]amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-(4-methoxyphenyl)acetyl]amino]oxan-2-yl]methyl acetate
PubChem CID134130727
Molecular FormulaC23H29NO11
Molecular Weight495.48 g/mol
Exact Mass495.17
IUPAC Name[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-(4-methoxyphenyl)acetyl]amino]oxan-2-yl]methyl acetate
SMILESCOc1ccc(CC(=O)N[C@H]2[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C23H29NO11/c1-12(25)31-11-18-21(32-13(2)26)22(33-14(3)27)20(23(35-18)34-15(4)28)24-19(29)10-16-6-8-17(30-5)9-7-16/h6-9,18,20-23H,10-11H2,1-5H3,(H,24,29)/t18-,20-,21-,22-,23-/m1/s1
InChIKeyUTOMBTFFVIFORY-OKKOYFSCSA-N
XLogP0.44
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.48
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-(4-methoxyphenyl)acetyl]amino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-(4-methoxyphenyl)acetyl]amino]oxan-2-yl]methyl acetate (CID 134130727) is [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-(4-methoxyphenyl)acetyl]amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-(4-methoxyphenyl)acetyl]amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-(4-methoxyphenyl)acetyl]amino]oxan-2-yl]methyl acetate is COc1ccc(CC(=O)N[C@H]2[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1.
What is the InChIKey of [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-(4-methoxyphenyl)acetyl]amino]oxan-2-yl]methyl acetate?
The InChIKey is UTOMBTFFVIFORY-OKKOYFSCSA-N. The full InChI is InChI=1S/C23H29NO11/c1-12(25)31-11-18-21(32-13(2)26)22(33-14(3)27)20(23(35-18)34-15(4)28)24-19(29)10-16-6-8-17(30-5)9-7-16/h6-9,18,20-23H,10-11H2,1-5H3,(H,24,29)/t18-,20-,21-,22-,23-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-(4-methoxyphenyl)acetyl]amino]oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-(4-methoxyphenyl)acetyl]amino]oxan-2-yl]methyl acetate has a molecular weight of 495.48 g/mol, XLogP of 0.44, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-(4-methoxyphenyl)acetyl]amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 134130727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).