(1R,2R,3S,4R,5R,6S)-3,5-diazido-2-[(2S,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxy-1-prop-2-ynylcyclohexane-1,4-diol

C36H38N12O7 — CID 102519708

IUPAC(1R,2R,3S,4R,5R,6S)-3,5-diazido-2-[(2S,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxy-1-prop-2-ynylcyclohexane-1,4-diol
SMILESC#CC[C@]1(O)[C@H](O[C@@H]2O[C@H](CN=[N+]=[N-])[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2N=[N+]=[N-])[C@@H](N=[N+]=[N-])[C@H](O)[C@@H](N=[N+]=[N-])[C@@H]1OCc1ccccc1
InChIInChI=1S/C36H38N12O7/c1-2-18-36(50)33(53-22-25-16-10-5-11-17-25)27(42-46-38)30(49)28(43-47-39)34(36)55-35-29(44-48-40)32(52-21-24-14-8-4-9-15-24)31(26(54-35)19-41-45-37)51-20-23-12-6-3-7-13-23/h1,3-17,26-35,49-50H,18-22H2/t26-,27-,28+,29-,30-,31-,32-,33+,34-,35+,36-/m1/s1
InChIKeyYBTXYEVWBTWCHH-GFXSVYPUSA-N
MW750.78 g/mol
LogP6.33
Rot. Bonds17

About (1R,2R,3S,4R,5R,6S)-3,5-diazido-2-[(2S,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxy-1-prop-2-ynylcyclohexane-1,4-diol

(1R,2R,3S,4R,5R,6S)-3,5-diazido-2-[(2S,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxy-1-prop-2-ynylcyclohexane-1,4-diol (PubChem CID 102519708) has the molecular formula C36H38N12O7 and a molecular weight of 750.78 g/mol. Its IUPAC name is (1R,2R,3S,4R,5R,6S)-3,5-diazido-2-[(2S,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxy-1-prop-2-ynylcyclohexane-1,4-diol.

Molecular Properties

Compound Name(1R,2R,3S,4R,5R,6S)-3,5-diazido-2-[(2S,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxy-1-prop-2-ynylcyclohexane-1,4-diol
PubChem CID102519708
Molecular FormulaC36H38N12O7
Molecular Weight750.78 g/mol
Exact Mass750.30
IUPAC Name(1R,2R,3S,4R,5R,6S)-3,5-diazido-2-[(2S,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxy-1-prop-2-ynylcyclohexane-1,4-diol
SMILESC#CC[C@]1(O)[C@H](O[C@@H]2O[C@H](CN=[N+]=[N-])[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2N=[N+]=[N-])[C@@H](N=[N+]=[N-])[C@H](O)[C@@H](N=[N+]=[N-])[C@@H]1OCc1ccccc1
InChIInChI=1S/C36H38N12O7/c1-2-18-36(50)33(53-22-25-16-10-5-11-17-25)27(42-46-38)30(49)28(43-47-39)34(36)55-35-29(44-48-40)32(52-21-24-14-8-4-9-15-24)31(26(54-35)19-41-45-37)51-20-23-12-6-3-7-13-23/h1,3-17,26-35,49-50H,18-22H2/t26-,27-,28+,29-,30-,31-,32-,33+,34-,35+,36-/m1/s1
InChIKeyYBTXYEVWBTWCHH-GFXSVYPUSA-N
XLogP6.33
TPSA281.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.78
LogP ≤ 56.33
H-Bond Donors ≤ 52
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1R,2R,3S,4R,5R,6S)-3,5-diazido-2-[(2S,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxy-1-prop-2-ynylcyclohexane-1,4-diol with MolForge

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Related Compounds

(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxycyclohexan-1-ol
CID 11445417
(2R,3S,4R,5R,6R)-5-azido-2-(azidomethyl)-6-[(1R,2S,3S,4R,6S)-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 101340195
(2S,3R,4S,5S,6R)-5-azido-2-[(2R,3S,4R,5R,6R)-5-azido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-6-methyloxane-3,4-diol
CID 11535111
(1S,2S,3S,4R,5S,6S)-2-[(2S,3R,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11051363
(2S,3R,5S,6R)-3,5-diazido-2-[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-[(2S,3S,4R,5S,6S)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexan-1-ol
CID 11263308
(1S,2R,3S,4S,5R,6S)-3-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5,6-tris(phenylmethoxy)cyclohexane-1,2-diol
CID 10876698
(2R,3R,4R,5R,6R)-5-azido-2-(azidomethyl)-6-chloro-3,4-bis(phenylmethoxy)oxane
CID 154149684
2-(azidomethyl)-3,4,5,6-tetrakis(phenylmethoxy)oxane
CID 22088767
(2R,3S,4R,5R,6R)-5-azido-2-(hydroxymethyl)-6-[(1S,2S,3S,4S,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxyoxane-3,4-diol
CID 10919664
(1S,2R,3S,4S,5R,6S)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5,6-tris(phenylmethoxy)cyclohexane-1,2-diol
CID 11240319
(2S,3R,4R,5S,6S)-3-azido-2-[(2S,3S,4R,5R,6S)-5-azido-2-(iodomethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-6-(iodomethyl)-5-methoxy-4-phenylmethoxyoxane
CID 102598788
(2R,3S,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-ol
CID 52918421

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5R,6S)-3,5-diazido-2-[(2S,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxy-1-prop-2-ynylcyclohexane-1,4-diol?
The IUPAC name of (1R,2R,3S,4R,5R,6S)-3,5-diazido-2-[(2S,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxy-1-prop-2-ynylcyclohexane-1,4-diol (CID 102519708) is (1R,2R,3S,4R,5R,6S)-3,5-diazido-2-[(2S,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxy-1-prop-2-ynylcyclohexane-1,4-diol.
What is the SMILES notation for (1R,2R,3S,4R,5R,6S)-3,5-diazido-2-[(2S,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxy-1-prop-2-ynylcyclohexane-1,4-diol?
The canonical SMILES for (1R,2R,3S,4R,5R,6S)-3,5-diazido-2-[(2S,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxy-1-prop-2-ynylcyclohexane-1,4-diol is C#CC[C@]1(O)[C@H](O[C@@H]2O[C@H](CN=[N+]=[N-])[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2N=[N+]=[N-])[C@@H](N=[N+]=[N-])[C@H](O)[C@@H](N=[N+]=[N-])[C@@H]1OCc1ccccc1.
What is the InChIKey of (1R,2R,3S,4R,5R,6S)-3,5-diazido-2-[(2S,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxy-1-prop-2-ynylcyclohexane-1,4-diol?
The InChIKey is YBTXYEVWBTWCHH-GFXSVYPUSA-N. The full InChI is InChI=1S/C36H38N12O7/c1-2-18-36(50)33(53-22-25-16-10-5-11-17-25)27(42-46-38)30(49)28(43-47-39)34(36)55-35-29(44-48-40)32(52-21-24-14-8-4-9-15-24)31(26(54-35)19-41-45-37)51-20-23-12-6-3-7-13-23/h1,3-17,26-35,49-50H,18-22H2/t26-,27-,28+,29-,30-,31-,32-,33+,34-,35+,36-/m1/s1.
What are the key properties of (1R,2R,3S,4R,5R,6S)-3,5-diazido-2-[(2S,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxy-1-prop-2-ynylcyclohexane-1,4-diol?
(1R,2R,3S,4R,5R,6S)-3,5-diazido-2-[(2S,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxy-1-prop-2-ynylcyclohexane-1,4-diol has a molecular weight of 750.78 g/mol, XLogP of 6.33, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5R,6S)-3,5-diazido-2-[(2S,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxy-1-prop-2-ynylcyclohexane-1,4-diol is sourced from PubChem (CID 102519708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).