methyl (2R,5S,6R)-6-[(4R,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate

C22H36N4O8 — CID 175984651

IUPACmethyl (2R,5S,6R)-6-[(4R,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate
SMILESC=CC[C@]1(C(=O)OC)CC(C)(O)[C@@H](NC(=O)OC(C)(C)C)[C@H]([C@@H]2OC(C)(C)O[C@@H]2CN=[N+]=[N-])O1
InChIInChI=1S/C22H36N4O8/c1-9-10-22(17(27)30-8)12-21(7,29)16(25-18(28)34-19(2,3)4)15(33-22)14-13(11-24-26-23)31-20(5,6)32-14/h9,13-16,29H,1,10-12H2,2-8H3,(H,25,28)/t13-,14-,15+,16+,21?,22-/m1/s1
InChIKeyQZISIHAIOLCDBY-RGDUTVOLSA-N
MW484.55 g/mol
LogP2.74
Rot. Bonds7

About methyl (2R,5S,6R)-6-[(4R,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate

methyl (2R,5S,6R)-6-[(4R,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate (PubChem CID 175984651) has the molecular formula C22H36N4O8 and a molecular weight of 484.55 g/mol. Its IUPAC name is methyl (2R,5S,6R)-6-[(4R,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,5S,6R)-6-[(4R,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate
PubChem CID175984651
Molecular FormulaC22H36N4O8
Molecular Weight484.55 g/mol
Exact Mass484.25
IUPAC Namemethyl (2R,5S,6R)-6-[(4R,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate
SMILESC=CC[C@]1(C(=O)OC)CC(C)(O)[C@@H](NC(=O)OC(C)(C)C)[C@H]([C@@H]2OC(C)(C)O[C@@H]2CN=[N+]=[N-])O1
InChIInChI=1S/C22H36N4O8/c1-9-10-22(17(27)30-8)12-21(7,29)16(25-18(28)34-19(2,3)4)15(33-22)14-13(11-24-26-23)31-20(5,6)32-14/h9,13-16,29H,1,10-12H2,2-8H3,(H,25,28)/t13-,14-,15+,16+,21?,22-/m1/s1
InChIKeyQZISIHAIOLCDBY-RGDUTVOLSA-N
XLogP2.74
TPSA161.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 52.74
H-Bond Donors ≤ 52
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methyl (2R,5S,6R)-6-[(4R,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate with MolForge

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Related Compounds

methyl 6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate
CID 176889602
methyl 6-[(1S,2S)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate
CID 176889528
(5S)-5-[(4S)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 169302336
tert-butyl N-[(1S,2R,6R,8R,9R,10S)-10-(azidomethyl)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-9-yl]carbamate
CID 71653958
methyl (E)-3-[(4S,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-aminoprop-2-enoate
CID 58996855
methyl (3aR,4S,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate
CID 15459904
tert-butyl (5S)-6-[2-[(2R,4S,5R,6R)-5-acetamido-6-[(4R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methoxycarbonyloxan-2-yl]ethyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
CID 177292820
propan-2-yl (4R,5S)-5-[(4S,5R)-5-[[[(4R,5S)-5-[(4S,5R)-5-[[[(4R,5S)-5-[(4S,5R)-5-[[[(4R,5S)-5-[(4S,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 101340259
propan-2-yl (4R,5R)-5-[(4R,5R)-5-[[[(4R,5R)-5-[(4R,5R)-5-[[[(4R,5R)-5-[(4R,5R)-5-[[[(4R,5R)-5-[(4R,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 102355211
tert-butyl N-[(1S,2R,6R,7R,8S)-1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate
CID 118520805
2-[(3aR,4R,6R,6aS)-4-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetic acid
CID 162509934
tert-butyl N-[2-(azidomethyl)cyclopentyl]carbamate
CID 171158733

Frequently Asked Questions

What is the IUPAC name of methyl (2R,5S,6R)-6-[(4R,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate?
The IUPAC name of methyl (2R,5S,6R)-6-[(4R,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate (CID 175984651) is methyl (2R,5S,6R)-6-[(4R,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate.
What is the SMILES notation for methyl (2R,5S,6R)-6-[(4R,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate?
The canonical SMILES for methyl (2R,5S,6R)-6-[(4R,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate is C=CC[C@]1(C(=O)OC)CC(C)(O)[C@@H](NC(=O)OC(C)(C)C)[C@H]([C@@H]2OC(C)(C)O[C@@H]2CN=[N+]=[N-])O1.
What is the InChIKey of methyl (2R,5S,6R)-6-[(4R,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate?
The InChIKey is QZISIHAIOLCDBY-RGDUTVOLSA-N. The full InChI is InChI=1S/C22H36N4O8/c1-9-10-22(17(27)30-8)12-21(7,29)16(25-18(28)34-19(2,3)4)15(33-22)14-13(11-24-26-23)31-20(5,6)32-14/h9,13-16,29H,1,10-12H2,2-8H3,(H,25,28)/t13-,14-,15+,16+,21?,22-/m1/s1.
What are the key properties of methyl (2R,5S,6R)-6-[(4R,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate?
methyl (2R,5S,6R)-6-[(4R,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate has a molecular weight of 484.55 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5S,6R)-6-[(4R,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate is sourced from PubChem (CID 175984651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).