propan-2-yl (1R,3S,4R,5R)-3-azido-5-hydroxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate

C37H45N3O8 — CID 154734785

IUPACpropan-2-yl (1R,3S,4R,5R)-3-azido-5-hydroxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate
SMILESCC(C)OC(=O)[C@H]1C[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@@H](N=[N+]=[N-])C1
InChIInChI=1S/C37H45N3O8/c1-24(2)46-36(42)29-19-30(39-40-38)33(31(41)20-29)48-37-35(45-23-28-17-11-6-12-18-28)34(44-22-27-15-9-5-10-16-27)32(25(3)47-37)43-21-26-13-7-4-8-14-26/h4-18,24-25,29-35,37,41H,19-23H2,1-3H3/t25-,29+,30-,31+,32+,33+,34+,35-,37-/m0/s1
InChIKeyITZUPMPDMLWEOL-JQGDKEAOSA-N
MW659.78 g/mol
LogP6.27
Rot. Bonds14

About propan-2-yl (1R,3S,4R,5R)-3-azido-5-hydroxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate

propan-2-yl (1R,3S,4R,5R)-3-azido-5-hydroxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate (PubChem CID 154734785) has the molecular formula C37H45N3O8 and a molecular weight of 659.78 g/mol. Its IUPAC name is propan-2-yl (1R,3S,4R,5R)-3-azido-5-hydroxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1R,3S,4R,5R)-3-azido-5-hydroxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate
PubChem CID154734785
Molecular FormulaC37H45N3O8
Molecular Weight659.78 g/mol
Exact Mass659.32
IUPAC Namepropan-2-yl (1R,3S,4R,5R)-3-azido-5-hydroxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate
SMILESCC(C)OC(=O)[C@H]1C[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@@H](N=[N+]=[N-])C1
InChIInChI=1S/C37H45N3O8/c1-24(2)46-36(42)29-19-30(39-40-38)33(31(41)20-29)48-37-35(45-23-28-17-11-6-12-18-28)34(44-22-27-15-9-5-10-16-27)32(25(3)47-37)43-21-26-13-7-4-8-14-26/h4-18,24-25,29-35,37,41H,19-23H2,1-3H3/t25-,29+,30-,31+,32+,33+,34+,35-,37-/m0/s1
InChIKeyITZUPMPDMLWEOL-JQGDKEAOSA-N
XLogP6.27
TPSA141.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.78
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

methyl (3R,4R,5R)-3-[(2S,5R,6R)-6-(acetyloxymethyl)-4,5-dimethyl-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-5-azido-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate
CID 165013561
trans-methyl (4R,5R)-3-azido-5-[(2R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate
CID 167670576
(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
[(1R,3S,4R,6S)-3-acetyloxy-4,6-diazido-2-phenylmethoxycyclohexyl] acetate
CID 102410576
[(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
[(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
cis-methyl (3R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-ethyl-5-hydroxycyclohexane-1-carboxylate;cis-methyl (3R,5R)-4-[(2S,4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3-ethyl-5-methylcyclohexane-1-carboxylate
CID 167552116
6-methyl-2-[6-methyl-2,4,5-tris(phenylmethoxy)oxan-3-yl]oxy-5-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxyoxan-3-ol
CID 163088861
(2S,3R,5S,6R)-5-azido-2-methoxy-6-methyl-3-phenylmethoxyoxane
CID 101123036
(1R,2R,3R)-3-cyclopropyl-2-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexan-1-ol
CID 67245722
3-methyl-2-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexan-1-ol
CID 118424571
[(2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dibenzoyloxy-6-[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2S,3S,4R,5S,6S)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxan-3-yl] benzoate
CID 11194139

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1R,3S,4R,5R)-3-azido-5-hydroxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate?
The IUPAC name of propan-2-yl (1R,3S,4R,5R)-3-azido-5-hydroxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate (CID 154734785) is propan-2-yl (1R,3S,4R,5R)-3-azido-5-hydroxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate.
What is the SMILES notation for propan-2-yl (1R,3S,4R,5R)-3-azido-5-hydroxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate?
The canonical SMILES for propan-2-yl (1R,3S,4R,5R)-3-azido-5-hydroxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate is CC(C)OC(=O)[C@H]1C[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@@H](N=[N+]=[N-])C1.
What is the InChIKey of propan-2-yl (1R,3S,4R,5R)-3-azido-5-hydroxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate?
The InChIKey is ITZUPMPDMLWEOL-JQGDKEAOSA-N. The full InChI is InChI=1S/C37H45N3O8/c1-24(2)46-36(42)29-19-30(39-40-38)33(31(41)20-29)48-37-35(45-23-28-17-11-6-12-18-28)34(44-22-27-15-9-5-10-16-27)32(25(3)47-37)43-21-26-13-7-4-8-14-26/h4-18,24-25,29-35,37,41H,19-23H2,1-3H3/t25-,29+,30-,31+,32+,33+,34+,35-,37-/m0/s1.
What are the key properties of propan-2-yl (1R,3S,4R,5R)-3-azido-5-hydroxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate?
propan-2-yl (1R,3S,4R,5R)-3-azido-5-hydroxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate has a molecular weight of 659.78 g/mol, XLogP of 6.27, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1R,3S,4R,5R)-3-azido-5-hydroxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexane-1-carboxylate is sourced from PubChem (CID 154734785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).