methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(3-azidopropylamino)methyl]-4-formylphenoxy]oxane-2-carboxylate

C24H30N4O11 — CID 134350657

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(3-azidopropylamino)methyl]-4-formylphenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(C=O)cc2CNCCCN=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H30N4O11/c1-13(30)35-19-20(36-14(2)31)22(37-15(3)32)24(39-21(19)23(33)34-4)38-18-7-6-16(12-29)10-17(18)11-26-8-5-9-27-28-25/h6-7,10,12,19-22,24,26H,5,8-9,11H2,1-4H3/t19-,20-,21-,22+,24+/m0/s1
InChIKeyJZAMWRRQTZEFJV-VZGLXOSZSA-N
MW550.52 g/mol
LogP1.36
Rot. Bonds13

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(3-azidopropylamino)methyl]-4-formylphenoxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(3-azidopropylamino)methyl]-4-formylphenoxy]oxane-2-carboxylate (PubChem CID 134350657) has the molecular formula C24H30N4O11 and a molecular weight of 550.52 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(3-azidopropylamino)methyl]-4-formylphenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(3-azidopropylamino)methyl]-4-formylphenoxy]oxane-2-carboxylate
PubChem CID134350657
Molecular FormulaC24H30N4O11
Molecular Weight550.52 g/mol
Exact Mass550.19
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(3-azidopropylamino)methyl]-4-formylphenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(C=O)cc2CNCCCN=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H30N4O11/c1-13(30)35-19-20(36-14(2)31)22(37-15(3)32)24(39-21(19)23(33)34-4)38-18-7-6-16(12-29)10-17(18)11-26-8-5-9-27-28-25/h6-7,10,12,19-22,24,26H,5,8-9,11H2,1-4H3/t19-,20-,21-,22+,24+/m0/s1
InChIKeyJZAMWRRQTZEFJV-VZGLXOSZSA-N
XLogP1.36
TPSA201.52 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.52
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(4-azidobutanoylamino)-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 129176071
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-fluoro-4-formylphenoxy)oxane-2-carboxylate
CID 10813662
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-azidoethoxy)ethoxy]-2-formylphenoxy]oxane-2-carboxylate
CID 121376243
methyl 3,4,5-triacetyloxy-6-[4-amino-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 138519498
methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formyl-2-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
CID 170180708
methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[2-(4-azidobutanoylamino)-4-(hydroxymethyl)phenoxy]-5-hydroxyoxane-2-carboxylate
CID 129180852
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-4-[(E)-3-hydroxyprop-1-enyl]phenoxy]oxane-2-carboxylate
CID 121376413
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-azidobutanoylamino)-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 121451492
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[carbonochloridoyl(methyl)amino]-4-methylphenoxy]oxane-2-carboxylate
CID 135324152
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-formyl-2-methoxyphenoxy)-2-methyloxan-3-yl] acetate
CID 139338634
[(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-[2-(3-azidopropylcarbamoyl)-4-(hydroxymethyl)phenoxy]-6-[hydroxy(methoxy)methyl]oxan-4-yl] acetate
CID 134350659
[(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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(3-azidopropylamino)methyl]-4-formylphenoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(3-azidopropylamino)methyl]-4-formylphenoxy]oxane-2-carboxylate (CID 134350657) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(3-azidopropylamino)methyl]-4-formylphenoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(3-azidopropylamino)methyl]-4-formylphenoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(3-azidopropylamino)methyl]-4-formylphenoxy]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccc(C=O)cc2CNCCCN=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(3-azidopropylamino)methyl]-4-formylphenoxy]oxane-2-carboxylate?
The InChIKey is JZAMWRRQTZEFJV-VZGLXOSZSA-N. The full InChI is InChI=1S/C24H30N4O11/c1-13(30)35-19-20(36-14(2)31)22(37-15(3)32)24(39-21(19)23(33)34-4)38-18-7-6-16(12-29)10-17(18)11-26-8-5-9-27-28-25/h6-7,10,12,19-22,24,26H,5,8-9,11H2,1-4H3/t19-,20-,21-,22+,24+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(3-azidopropylamino)methyl]-4-formylphenoxy]oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(3-azidopropylamino)methyl]-4-formylphenoxy]oxane-2-carboxylate has a molecular weight of 550.52 g/mol, XLogP of 1.36, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(3-azidopropylamino)methyl]-4-formylphenoxy]oxane-2-carboxylate is sourced from PubChem (CID 134350657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).