[3,4,6-triacetyloxy-5-[(4-acetyloxy-3-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate

C24H29NO12 — CID 56690549

IUPAC[3,4,6-triacetyloxy-5-[(4-acetyloxy-3-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate
SMILESCOc1cc(/C=N/C2C(OC(C)=O)OC(COC(C)=O)C(OC(C)=O)C2OC(C)=O)ccc1OC(C)=O
InChIInChI=1S/C24H29NO12/c1-12(26)32-11-20-22(34-14(3)28)23(35-15(4)29)21(24(37-20)36-16(5)30)25-10-17-7-8-18(33-13(2)27)19(9-17)31-6/h7-10,20-24H,11H2,1-6H3/b25-10+
InChIKeySQYYDQXDUZOROK-KIBLKLHPSA-N
MW523.49 g/mol
LogP1.12
Rot. Bonds9

About [3,4,6-triacetyloxy-5-[(4-acetyloxy-3-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate

[3,4,6-triacetyloxy-5-[(4-acetyloxy-3-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate (PubChem CID 56690549) has the molecular formula C24H29NO12 and a molecular weight of 523.49 g/mol. Its IUPAC name is [3,4,6-triacetyloxy-5-[(4-acetyloxy-3-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,6-triacetyloxy-5-[(4-acetyloxy-3-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate
PubChem CID56690549
Molecular FormulaC24H29NO12
Molecular Weight523.49 g/mol
Exact Mass523.17
IUPAC Name[3,4,6-triacetyloxy-5-[(4-acetyloxy-3-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate
SMILESCOc1cc(/C=N/C2C(OC(C)=O)OC(COC(C)=O)C(OC(C)=O)C2OC(C)=O)ccc1OC(C)=O
InChIInChI=1S/C24H29NO12/c1-12(26)32-11-20-22(34-14(3)28)23(35-15(4)29)21(24(37-20)36-16(5)30)25-10-17-7-8-18(33-13(2)27)19(9-17)31-6/h7-10,20-24H,11H2,1-6H3/b25-10+
InChIKeySQYYDQXDUZOROK-KIBLKLHPSA-N
XLogP1.12
TPSA162.32 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.49
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(3S,5S,6S)-3,4,6-triacetyloxy-5-[(4-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate
CID 45039720
[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[(4-iodophenyl)methylideneamino]oxan-2-yl]methyl acetate
CID 58595002
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-hydroxyphenyl)methylideneamino]oxan-2-yl]methyl acetate
CID 136867113
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]oxan-2-yl]methyl acetate
CID 11274701
[4,6-diacetyloxy-2-(hydroxymethyl)-5-[(4-methoxyphenyl)methylideneamino]oxan-3-yl] acetate
CID 133112847
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(3,4-dimethoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate
CID 102405972
[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-formyl-2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124745245
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]oxan-2-yl]methyl acetate
CID 40831682
[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-formyl-2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate
CID 124901411
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-acetyloxyphenoxy)oxan-3-yl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 10032553
[(2R,3R,4S,5S,6R)-4,6-diacetyloxy-5-[(4-methoxyphenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 98298103
[(2S,3R,4S,5S,6R)-4,6-diacetyloxy-5-[(4-methoxyphenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 98298104

Frequently Asked Questions

What is the IUPAC name of [3,4,6-triacetyloxy-5-[(4-acetyloxy-3-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,6-triacetyloxy-5-[(4-acetyloxy-3-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate (CID 56690549) is [3,4,6-triacetyloxy-5-[(4-acetyloxy-3-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,6-triacetyloxy-5-[(4-acetyloxy-3-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,6-triacetyloxy-5-[(4-acetyloxy-3-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate is COc1cc(/C=N/C2C(OC(C)=O)OC(COC(C)=O)C(OC(C)=O)C2OC(C)=O)ccc1OC(C)=O.
What is the InChIKey of [3,4,6-triacetyloxy-5-[(4-acetyloxy-3-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate?
The InChIKey is SQYYDQXDUZOROK-KIBLKLHPSA-N. The full InChI is InChI=1S/C24H29NO12/c1-12(26)32-11-20-22(34-14(3)28)23(35-15(4)29)21(24(37-20)36-16(5)30)25-10-17-7-8-18(33-13(2)27)19(9-17)31-6/h7-10,20-24H,11H2,1-6H3/b25-10+.
What are the key properties of [3,4,6-triacetyloxy-5-[(4-acetyloxy-3-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate?
[3,4,6-triacetyloxy-5-[(4-acetyloxy-3-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate has a molecular weight of 523.49 g/mol, XLogP of 1.12, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,6-triacetyloxy-5-[(4-acetyloxy-3-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 56690549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).