[(2R,3R,6S)-2-[(1R,2S,3S)-2,3-diacetyloxy-4,6-diazidocyclohexyl]oxy-6-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]oxan-3-yl] acetate

C27H35N7O10 — CID 167266783

IUPAC[(2R,3R,6S)-2-[(1R,2S,3S)-2,3-diacetyloxy-4,6-diazidocyclohexyl]oxy-6-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](O[C@H]2O[C@H]([C@@H](C)NC(=O)OCc3ccccc3)CC[C@H]2OC(C)=O)C(N=[N+]=[N-])CC(N=[N+]=[N-])[C@@H]1OC(C)=O
InChIInChI=1S/C27H35N7O10/c1-14(30-27(38)39-13-18-8-6-5-7-9-18)21-10-11-22(40-15(2)35)26(43-21)44-24-20(32-34-29)12-19(31-33-28)23(41-16(3)36)25(24)42-17(4)37/h5-9,14,19-26H,10-13H2,1-4H3,(H,30,38)/t14-,19?,20?,21+,22-,23+,24-,25-,26-/m1/s1
InChIKeyFHPXODQBNOYUJC-NUDNPENLSA-N
MW617.62 g/mol
LogP3.75
Rot. Bonds11

About [(2R,3R,6S)-2-[(1R,2S,3S)-2,3-diacetyloxy-4,6-diazidocyclohexyl]oxy-6-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]oxan-3-yl] acetate

[(2R,3R,6S)-2-[(1R,2S,3S)-2,3-diacetyloxy-4,6-diazidocyclohexyl]oxy-6-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]oxan-3-yl] acetate (PubChem CID 167266783) has the molecular formula C27H35N7O10 and a molecular weight of 617.62 g/mol. Its IUPAC name is [(2R,3R,6S)-2-[(1R,2S,3S)-2,3-diacetyloxy-4,6-diazidocyclohexyl]oxy-6-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,6S)-2-[(1R,2S,3S)-2,3-diacetyloxy-4,6-diazidocyclohexyl]oxy-6-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]oxan-3-yl] acetate
PubChem CID167266783
Molecular FormulaC27H35N7O10
Molecular Weight617.62 g/mol
Exact Mass617.24
IUPAC Name[(2R,3R,6S)-2-[(1R,2S,3S)-2,3-diacetyloxy-4,6-diazidocyclohexyl]oxy-6-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](O[C@H]2O[C@H]([C@@H](C)NC(=O)OCc3ccccc3)CC[C@H]2OC(C)=O)C(N=[N+]=[N-])CC(N=[N+]=[N-])[C@@H]1OC(C)=O
InChIInChI=1S/C27H35N7O10/c1-14(30-27(38)39-13-18-8-6-5-7-9-18)21-10-11-22(40-15(2)35)26(43-21)44-24-20(32-34-29)12-19(31-33-28)23(41-16(3)36)25(24)42-17(4)37/h5-9,14,19-26H,10-13H2,1-4H3,(H,30,38)/t14-,19?,20?,21+,22-,23+,24-,25-,26-/m1/s1
InChIKeyFHPXODQBNOYUJC-NUDNPENLSA-N
XLogP3.75
TPSA233.21 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.62
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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,3R,6S)-2-[(1R,2S,3S)-2,3-diacetyloxy-4,6-diazidocyclohexyl]oxy-6-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]oxan-3-yl] acetate with MolForge

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Related Compounds

[2-(2,3-diacetyloxy-4,6-diazidocyclohexyl)oxy-6-[1-(phenylmethoxycarbonylamino)ethyl]oxan-3-yl] acetate
CID 166506857
benzyl N-[(1R)-1-[(2S,5S,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxy-5-hydroxyoxan-2-yl]ethyl]carbamate
CID 164843833
[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxycyclohexyl] acetate
CID 164843841
[(2R,3R,6S)-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-[(1R,2S,3S,4R,6S)-2,3-diacetyloxy-4,6-diazidocyclohexyl]oxyoxan-3-yl] acetate
CID 150310039
[2-acetyloxy-4,6-diazido-3-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxycyclohexyl] acetate
CID 166506811
[(6S)-3-methyl-6-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]oxan-2-yl] acetate
CID 167610114
[(1R,3S,4R,6S)-3-acetyloxy-4,6-diazido-2-phenylmethoxycyclohexyl] acetate
CID 102410576
[2-(3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl)oxy-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-3-yl] acetate
CID 166506872
[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl] acetate
CID 11181802
[(1S,2S,3R,4S)-2-acetyloxy-6-azido-3-[(2R)-3-azido-6-[(R)-(benzylamino)-phenylmethyl]oxan-2-yl]oxy-4-methylcyclohexyl] acetate
CID 139575591
benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate;[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl] acetate
CID 167542985
[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-3-deuterio-4,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexyl] acetate
CID 134822669

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,6S)-2-[(1R,2S,3S)-2,3-diacetyloxy-4,6-diazidocyclohexyl]oxy-6-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]oxan-3-yl] acetate?
The IUPAC name of [(2R,3R,6S)-2-[(1R,2S,3S)-2,3-diacetyloxy-4,6-diazidocyclohexyl]oxy-6-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]oxan-3-yl] acetate (CID 167266783) is [(2R,3R,6S)-2-[(1R,2S,3S)-2,3-diacetyloxy-4,6-diazidocyclohexyl]oxy-6-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,6S)-2-[(1R,2S,3S)-2,3-diacetyloxy-4,6-diazidocyclohexyl]oxy-6-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]oxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,6S)-2-[(1R,2S,3S)-2,3-diacetyloxy-4,6-diazidocyclohexyl]oxy-6-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]oxan-3-yl] acetate is CC(=O)O[C@H]1[C@H](O[C@H]2O[C@H]([C@@H](C)NC(=O)OCc3ccccc3)CC[C@H]2OC(C)=O)C(N=[N+]=[N-])CC(N=[N+]=[N-])[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,6S)-2-[(1R,2S,3S)-2,3-diacetyloxy-4,6-diazidocyclohexyl]oxy-6-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]oxan-3-yl] acetate?
The InChIKey is FHPXODQBNOYUJC-NUDNPENLSA-N. The full InChI is InChI=1S/C27H35N7O10/c1-14(30-27(38)39-13-18-8-6-5-7-9-18)21-10-11-22(40-15(2)35)26(43-21)44-24-20(32-34-29)12-19(31-33-28)23(41-16(3)36)25(24)42-17(4)37/h5-9,14,19-26H,10-13H2,1-4H3,(H,30,38)/t14-,19?,20?,21+,22-,23+,24-,25-,26-/m1/s1.
What are the key properties of [(2R,3R,6S)-2-[(1R,2S,3S)-2,3-diacetyloxy-4,6-diazidocyclohexyl]oxy-6-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]oxan-3-yl] acetate?
[(2R,3R,6S)-2-[(1R,2S,3S)-2,3-diacetyloxy-4,6-diazidocyclohexyl]oxy-6-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]oxan-3-yl] acetate has a molecular weight of 617.62 g/mol, XLogP of 3.75, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,6S)-2-[(1R,2S,3S)-2,3-diacetyloxy-4,6-diazidocyclohexyl]oxy-6-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]oxan-3-yl] acetate is sourced from PubChem (CID 167266783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).