[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl]oxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate

C34H35N5O12 — CID 155557510

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl]oxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate
SMILESCOc1cccc(C2C(C#N)=C(N)Oc3cc(OCc4cn([C@@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)[C@H]5OC(C)=O)nn4)ccc32)c1
InChIInChI=1S/C34H35N5O12/c1-17(40)45-16-28-30(47-18(2)41)31(48-19(3)42)32(49-20(4)43)34(51-28)39-14-22(37-38-39)15-46-24-9-10-25-27(12-24)50-33(36)26(13-35)29(25)21-7-6-8-23(11-21)44-5/h6-12,14,28-32,34H,15-16,36H2,1-5H3/t28-,29?,30-,31?,32-,34-/m1/s1
InChIKeyGPEDXHOIPRIISL-UTBNLSHLSA-N
MW705.68 g/mol
LogP2.34
Rot. Bonds11

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl]oxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl]oxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 155557510) has the molecular formula C34H35N5O12 and a molecular weight of 705.68 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl]oxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl]oxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate
PubChem CID155557510
Molecular FormulaC34H35N5O12
Molecular Weight705.68 g/mol
Exact Mass705.23
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl]oxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate
SMILESCOc1cccc(C2C(C#N)=C(N)Oc3cc(OCc4cn([C@@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)[C@H]5OC(C)=O)nn4)ccc32)c1
InChIInChI=1S/C34H35N5O12/c1-17(40)45-16-28-30(47-18(2)41)31(48-19(3)42)32(49-20(4)43)34(51-28)39-14-22(37-38-39)15-46-24-9-10-25-27(12-24)50-33(36)26(13-35)29(25)21-7-6-8-23(11-21)44-5/h6-12,14,28-32,34H,15-16,36H2,1-5H3/t28-,29?,30-,31?,32-,34-/m1/s1
InChIKeyGPEDXHOIPRIISL-UTBNLSHLSA-N
XLogP2.34
TPSA222.64 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.68
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl]oxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-[[8-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]oxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate
CID 102102102
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(iodomethyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 90669018
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19120952
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-[[3-[[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]triazol-4-yl]methoxy]-2,2-bis[[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]oxolan-2-yl]methyl acetate
CID 155525034
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate
CID 19120993
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[[4-[2,7-dibromo-9-[4-[[1-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methoxy]phenyl]fluoren-9-yl]phenoxy]methyl]triazol-1-yl]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 101499955
(4R)-2-amino-4-(3,5-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 92974508
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[4-(4-iodo-N-(4-iodophenyl)anilino)phenyl]methoxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate
CID 102170171
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 19120977
[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate
CID 19126493
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate
CID 19120955
[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenoxyacetate
CID 19126471

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl]oxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl]oxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate (CID 155557510) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl]oxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl]oxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl]oxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate is COc1cccc(C2C(C#N)=C(N)Oc3cc(OCc4cn([C@@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)[C@H]5OC(C)=O)nn4)ccc32)c1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl]oxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate?
The InChIKey is GPEDXHOIPRIISL-UTBNLSHLSA-N. The full InChI is InChI=1S/C34H35N5O12/c1-17(40)45-16-28-30(47-18(2)41)31(48-19(3)42)32(49-20(4)43)34(51-28)39-14-22(37-38-39)15-46-24-9-10-25-27(12-24)50-33(36)26(13-35)29(25)21-7-6-8-23(11-21)44-5/h6-12,14,28-32,34H,15-16,36H2,1-5H3/t28-,29?,30-,31?,32-,34-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl]oxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl]oxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 705.68 g/mol, XLogP of 2.34, 11 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl]oxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 155557510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).