[(3R,5R,6S)-6-[(3R,5R,6R)-2-(acetyloxymethyl)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate

C27H47N3O10 — CID 59172568

IUPAC[(3R,5R,6S)-6-[(3R,5R,6R)-2-(acetyloxymethyl)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](O[C@H]2C(COC(C)=O)O[C@@H](OCCOCCOCCN=[N+]=[N-])[C@H](C)C2C)[C@H](C)C(C)[C@H]1C
InChIInChI=1S/C27H47N3O10/c1-16-17(2)23(14-36-21(6)31)38-27(19(16)4)40-25-18(3)20(5)26(39-24(25)15-37-22(7)32)35-13-12-34-11-10-33-9-8-29-30-28/h16-20,23-27H,8-15H2,1-7H3/t16?,17-,18?,19-,20-,23?,24?,25-,26-,27+/m1/s1
InChIKeyVJZYQECDTKNHTR-FMNRFVPLSA-N
MW573.68 g/mol
LogP3.49
Rot. Bonds16

About [(3R,5R,6S)-6-[(3R,5R,6R)-2-(acetyloxymethyl)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate

[(3R,5R,6S)-6-[(3R,5R,6R)-2-(acetyloxymethyl)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate (PubChem CID 59172568) has the molecular formula C27H47N3O10 and a molecular weight of 573.68 g/mol. Its IUPAC name is [(3R,5R,6S)-6-[(3R,5R,6R)-2-(acetyloxymethyl)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,5R,6S)-6-[(3R,5R,6R)-2-(acetyloxymethyl)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate
PubChem CID59172568
Molecular FormulaC27H47N3O10
Molecular Weight573.68 g/mol
Exact Mass573.33
IUPAC Name[(3R,5R,6S)-6-[(3R,5R,6R)-2-(acetyloxymethyl)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](O[C@H]2C(COC(C)=O)O[C@@H](OCCOCCOCCN=[N+]=[N-])[C@H](C)C2C)[C@H](C)C(C)[C@H]1C
InChIInChI=1S/C27H47N3O10/c1-16-17(2)23(14-36-21(6)31)38-27(19(16)4)40-25-18(3)20(5)26(39-24(25)15-37-22(7)32)35-13-12-34-11-10-33-9-8-29-30-28/h16-20,23-27H,8-15H2,1-7H3/t16?,17-,18?,19-,20-,23?,24?,25-,26-,27+/m1/s1
InChIKeyVJZYQECDTKNHTR-FMNRFVPLSA-N
XLogP3.49
TPSA156.74 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.68
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(3R,5R,6S)-6-[(3R,5R,6R)-2-(acetyloxymethyl)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate with MolForge

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Related Compounds

[5-acetyloxy-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 129122125
[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 177341824
[(3S,5R,6S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate
CID 90245346
[(2R,3R,4S,5S,6R)-3,4-diacetyloxy-6-[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[2-(2-azidoethoxy)ethoxy]oxan-4-yl]oxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(fluoromethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 16719878
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(2-azidoethoxy)ethoxy]oxan-2-yl]methyl acetate
CID 51355476
[(3R,4S,6S)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-4,5-dimethyl-6-pent-4-enoxyoxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate
CID 58435516
[6-[2-[2-[3-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate
CID 159104296
[(3R,5R)-3,4,5-triacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate
CID 70912903
[(3R,6R)-3,4,5-triacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate
CID 135021047
[(2R,5S,6S)-2-[(2R,5S,6S)-2-[(2R,5S,6S)-2-[(2R,3R,5R)-3-acetyloxy-2-[(3S,5S,6S)-6-[(3S,5S,6R)-6-(2-azidoethoxy)-2-ethyl-4,5-dimethyloxan-3-yl]oxy-2-ethyl-4,5-dimethyloxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 161031138
[(3R,4S,6S)-6-[(3S,4R,6S)-6-acetyloxy-2-(acetyloxymethyl)-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate;[(3R,4S,6S)-6-[(3S,4R,6R)-2-(acetyloxymethyl)-6-(2-azidoethoxy)-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate;[(3R,4S,6S)-6-[(3S,4R,6R)-2-(acetyloxymethyl)-6-(2-bromoethoxy)-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate;[(3R,4S)-6-acetyloxy-3,4,5-trimethyloxan-2-yl]methyl acetate;(2S,4S,5R)-2-[(3S,4R,6R)-6-(2-azidoethoxy)-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5S)-2-azido-6-ethyl-3,4,5-trimethyloxane;(2S,4S,5S)-2-azido-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5R)-2-azido-6-(hydroxymethyl)oxane-3,4,5-triol;[(3R,4S,6R)-6-azido-3,4,5-trimethyloxan-2-yl]methyl acetate;[(3R,4S,6R)-6-bromo-3,4,5-trimethyloxan-2-yl]methyl acetate;[(4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl] acetate;(4S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(3R,4S,6S)-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 159841266
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(3-azidopropoxy)oxan-2-yl]methyl acetate
CID 100911320

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,6S)-6-[(3R,5R,6R)-2-(acetyloxymethyl)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,5R,6S)-6-[(3R,5R,6R)-2-(acetyloxymethyl)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate (CID 59172568) is [(3R,5R,6S)-6-[(3R,5R,6R)-2-(acetyloxymethyl)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,5R,6S)-6-[(3R,5R,6R)-2-(acetyloxymethyl)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,5R,6S)-6-[(3R,5R,6R)-2-(acetyloxymethyl)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](O[C@H]2C(COC(C)=O)O[C@@H](OCCOCCOCCN=[N+]=[N-])[C@H](C)C2C)[C@H](C)C(C)[C@H]1C.
What is the InChIKey of [(3R,5R,6S)-6-[(3R,5R,6R)-2-(acetyloxymethyl)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate?
The InChIKey is VJZYQECDTKNHTR-FMNRFVPLSA-N. The full InChI is InChI=1S/C27H47N3O10/c1-16-17(2)23(14-36-21(6)31)38-27(19(16)4)40-25-18(3)20(5)26(39-24(25)15-37-22(7)32)35-13-12-34-11-10-33-9-8-29-30-28/h16-20,23-27H,8-15H2,1-7H3/t16?,17-,18?,19-,20-,23?,24?,25-,26-,27+/m1/s1.
What are the key properties of [(3R,5R,6S)-6-[(3R,5R,6R)-2-(acetyloxymethyl)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate?
[(3R,5R,6S)-6-[(3R,5R,6R)-2-(acetyloxymethyl)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate has a molecular weight of 573.68 g/mol, XLogP of 3.49, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,6S)-6-[(3R,5R,6R)-2-(acetyloxymethyl)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 59172568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).