methyl 4-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-methoxybenzoate

C23H29NO12 — CID 129368920

IUPACmethyl 4-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-methoxybenzoate
SMILESCOC(=O)c1ccc(O[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2NC(C)=O)c(OC)c1
InChIInChI=1S/C23H29NO12/c1-11(25)24-19-21(34-14(4)28)20(33-13(3)27)18(10-32-12(2)26)36-23(19)35-16-8-7-15(22(29)31-6)9-17(16)30-5/h7-9,18-21,23H,10H2,1-6H3,(H,24,25)/t18-,19-,20+,21+,23-/m0/s1
InChIKeyRCHPAIQINAEPSO-YDLBFBONSA-N
MW511.48 g/mol
LogP0.52
Rot. Bonds9

About methyl 4-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-methoxybenzoate

methyl 4-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-methoxybenzoate (PubChem CID 129368920) has the molecular formula C23H29NO12 and a molecular weight of 511.48 g/mol. Its IUPAC name is methyl 4-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-methoxybenzoate
PubChem CID129368920
Molecular FormulaC23H29NO12
Molecular Weight511.48 g/mol
Exact Mass511.17
IUPAC Namemethyl 4-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-methoxybenzoate
SMILESCOC(=O)c1ccc(O[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2NC(C)=O)c(OC)c1
InChIInChI=1S/C23H29NO12/c1-11(25)24-19-21(34-14(4)28)20(33-13(3)27)18(10-32-12(2)26)36-23(19)35-16-8-7-15(22(29)31-6)9-17(16)30-5/h7-9,18-21,23H,10H2,1-6H3,(H,24,25)/t18-,19-,20+,21+,23-/m0/s1
InChIKeyRCHPAIQINAEPSO-YDLBFBONSA-N
XLogP0.52
TPSA161.99 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.48
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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 4-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-methoxybenzoate?
The IUPAC name of methyl 4-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-methoxybenzoate (CID 129368920) is methyl 4-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-methoxybenzoate?
The canonical SMILES for methyl 4-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-methoxybenzoate is COC(=O)c1ccc(O[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2NC(C)=O)c(OC)c1.
What is the InChIKey of methyl 4-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-methoxybenzoate?
The InChIKey is RCHPAIQINAEPSO-YDLBFBONSA-N. The full InChI is InChI=1S/C23H29NO12/c1-11(25)24-19-21(34-14(4)28)20(33-13(3)27)18(10-32-12(2)26)36-23(19)35-16-8-7-15(22(29)31-6)9-17(16)30-5/h7-9,18-21,23H,10H2,1-6H3,(H,24,25)/t18-,19-,20+,21+,23-/m0/s1.
What are the key properties of methyl 4-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-methoxybenzoate?
methyl 4-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-methoxybenzoate has a molecular weight of 511.48 g/mol, XLogP of 0.52, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-methoxybenzoate is sourced from PubChem (CID 129368920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).