[(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-acetyloxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl] acetate

C30H36N6O9 — CID 11104112

IUPAC[(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-acetyloxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
SMILESCC(=O)O[C@H]1O[C@H](C)[C@@H](N=[N+]=[N-])[C@H](OCc2ccccc2)[C@@H]1O[C@H]1O[C@H](C)[C@@H](N=[N+]=[N-])[C@H](OCc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C30H36N6O9/c1-17-24(34-36-32)26(40-16-22-13-9-6-10-14-22)28(29(41-17)44-20(4)38)45-30-27(43-19(3)37)25(23(33-35-31)18(2)42-30)39-15-21-11-7-5-8-12-21/h5-14,17-18,23-30H,15-16H2,1-4H3/t17-,18-,23-,24-,25+,26+,27+,28+,29-,30-/m1/s1
InChIKeyIDDVLXRHBCMKJZ-RWYRUTMQSA-N
MW624.65 g/mol
LogP4.88
Rot. Bonds12

About [(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-acetyloxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl] acetate

[(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-acetyloxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl] acetate (PubChem CID 11104112) has the molecular formula C30H36N6O9 and a molecular weight of 624.65 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-acetyloxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-acetyloxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
PubChem CID11104112
Molecular FormulaC30H36N6O9
Molecular Weight624.65 g/mol
Exact Mass624.25
IUPAC Name[(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-acetyloxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
SMILESCC(=O)O[C@H]1O[C@H](C)[C@@H](N=[N+]=[N-])[C@H](OCc2ccccc2)[C@@H]1O[C@H]1O[C@H](C)[C@@H](N=[N+]=[N-])[C@H](OCc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C30H36N6O9/c1-17-24(34-36-32)26(40-16-22-13-9-6-10-14-22)28(29(41-17)44-20(4)38)45-30-27(43-19(3)37)25(23(33-35-31)18(2)42-30)39-15-21-11-7-5-8-12-21/h5-14,17-18,23-30H,15-16H2,1-4H3/t17-,18-,23-,24-,25+,26+,27+,28+,29-,30-/m1/s1
InChIKeyIDDVLXRHBCMKJZ-RWYRUTMQSA-N
XLogP4.88
TPSA196.27 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.65
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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 [(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-acetyloxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl] acetate with MolForge

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Related Compounds

[(2S,3R,4S,5R,6R)-5-azido-4-methoxy-2-[(2S,3S,4R,5R,6S)-3-methoxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-4-yl]oxy-6-methyloxan-3-yl] acetate
CID 11330747
[(3S,4S,6S)-3,6-diacetyloxy-4-azido-5-phenylmethoxyoxan-2-yl]methyl acetate;[(3S,4S,6R)-3,6-diacetyloxy-4-azido-5-phenylmethoxyoxan-2-yl]methyl acetate
CID 158836513
(2R,3R,4R,5S,6S)-5-azido-2,3-dimethoxy-6-methyl-4-phenylmethoxyoxane
CID 101086007
[(2S,3R,4R,5S,6S)-2-acetyloxy-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 91335694
[(2R,4S,5S)-4-azido-6-ethyl-3,5-dimethyloxan-2-yl] acetate;[(2S,4S,5S)-4-azido-6-ethyl-5-methyl-3-phenylmethoxyoxan-2-yl] acetate
CID 160877590
[(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 11754556
(3R,4S,5R,6R)-5-azido-2-fluoro-6-methyl-3,4-bis(phenylmethoxy)oxane
CID 11057757
[(3S,4S,6S)-4,5-diacetyloxy-6-[(2R,4S,5S)-3-acetyloxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate
CID 91280721
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate
CID 2747755
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6R)-5-azido-6-[(1S,2R,3S,4S,5R,6S)-2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxy-2-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 23251062
[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4R,5S,6S)-2-acetyloxy-6-methyl-3-phenylmethoxy-5-prop-2-enoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate
CID 25171721
[(2R,3S,4S,5R,6S)-2-acetyloxy-3,5-diazido-6-methyloxan-4-yl] acetate
CID 23249254

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-acetyloxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-acetyloxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl] acetate (CID 11104112) is [(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-acetyloxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-acetyloxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-acetyloxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl] acetate is CC(=O)O[C@H]1O[C@H](C)[C@@H](N=[N+]=[N-])[C@H](OCc2ccccc2)[C@@H]1O[C@H]1O[C@H](C)[C@@H](N=[N+]=[N-])[C@H](OCc2ccccc2)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-acetyloxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl] acetate?
The InChIKey is IDDVLXRHBCMKJZ-RWYRUTMQSA-N. The full InChI is InChI=1S/C30H36N6O9/c1-17-24(34-36-32)26(40-16-22-13-9-6-10-14-22)28(29(41-17)44-20(4)38)45-30-27(43-19(3)37)25(23(33-35-31)18(2)42-30)39-15-21-11-7-5-8-12-21/h5-14,17-18,23-30H,15-16H2,1-4H3/t17-,18-,23-,24-,25+,26+,27+,28+,29-,30-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-acetyloxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl] acetate?
[(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-acetyloxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl] acetate has a molecular weight of 624.65 g/mol, XLogP of 4.88, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-acetyloxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl] acetate is sourced from PubChem (CID 11104112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).