methyl 2-[[(8R,8aR)-6-[[(6R,6aR)-4-azido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate

C24H30N6O10 — CID 58400173

IUPACmethyl 2-[[(8R,8aR)-6-[[(6R,6aR)-4-azido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate
SMILESCOC(=O)CO[C@@H]1C(N=[N+]=[N-])C(OC[C@H]2OC(N=[N+]=[N-])C3OC(C)(C)O[C@@H]32)OC2COC(c3ccccc3)O[C@@H]21
InChIInChI=1S/C24H30N6O10/c1-24(2)39-18-14(36-21(28-30-26)20(18)40-24)10-35-23-16(27-29-25)19(33-11-15(31)32-3)17-13(37-23)9-34-22(38-17)12-7-5-4-6-8-12/h4-8,13-14,16-23H,9-11H2,1-3H3/t13?,14-,16?,17+,18-,19-,20?,21?,22?,23?/m1/s1
InChIKeyXHCPHFWWXCYHCJ-NIXRFNBOSA-N
MW562.54 g/mol
LogP2.63
Rot. Bonds9

About methyl 2-[[(8R,8aR)-6-[[(6R,6aR)-4-azido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate

methyl 2-[[(8R,8aR)-6-[[(6R,6aR)-4-azido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate (PubChem CID 58400173) has the molecular formula C24H30N6O10 and a molecular weight of 562.54 g/mol. Its IUPAC name is methyl 2-[[(8R,8aR)-6-[[(6R,6aR)-4-azido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[(8R,8aR)-6-[[(6R,6aR)-4-azido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate
PubChem CID58400173
Molecular FormulaC24H30N6O10
Molecular Weight562.54 g/mol
Exact Mass562.20
IUPAC Namemethyl 2-[[(8R,8aR)-6-[[(6R,6aR)-4-azido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate
SMILESCOC(=O)CO[C@@H]1C(N=[N+]=[N-])C(OC[C@H]2OC(N=[N+]=[N-])C3OC(C)(C)O[C@@H]32)OC2COC(c3ccccc3)O[C@@H]21
InChIInChI=1S/C24H30N6O10/c1-24(2)39-18-14(36-21(28-30-26)20(18)40-24)10-35-23-16(27-29-25)19(33-11-15(31)32-3)17-13(37-23)9-34-22(38-17)12-7-5-4-6-8-12/h4-8,13-14,16-23H,9-11H2,1-3H3/t13?,14-,16?,17+,18-,19-,20?,21?,22?,23?/m1/s1
InChIKeyXHCPHFWWXCYHCJ-NIXRFNBOSA-N
XLogP2.63
TPSA197.66 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.54
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 methyl 2-[[(8R,8aR)-6-[[(6R,6aR)-4-azido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[(8R,8aR)-6-[[(3aR,6R)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate
CID 58400234
methyl 2-[[(8R,8aS)-7-azido-6-[(2R,4R)-5-azido-2-ethyl-4-hydroxyoxolan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate
CID 123589345
methyl 2-[[(8R,8aR)-6-[(3R,4R)-4-acetyloxy-5-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate
CID 58654849
methyl 2-[(2S,4aR,6R,7R,7aR)-7-azido-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]acetate
CID 139066671
[(2R,3R,4S,5R,6S)-2-[[(4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate
CID 102371933
(6S,8aS)-7-azido-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 134831994
[(2R,4aR,6R,7R,8S,8aR)-8-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 125028382
(8S,8aR)-8-azido-6,7-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 163940730
[(4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate
CID 177404156
(2R,4aR,6S,7R,8S,8aS)-8-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 11702261
(6R,7R,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 58097823
(2S,4aR,6S,7S,8S,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 100900575

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(8R,8aR)-6-[[(6R,6aR)-4-azido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate?
The IUPAC name of methyl 2-[[(8R,8aR)-6-[[(6R,6aR)-4-azido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate (CID 58400173) is methyl 2-[[(8R,8aR)-6-[[(6R,6aR)-4-azido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[(8R,8aR)-6-[[(6R,6aR)-4-azido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[(8R,8aR)-6-[[(6R,6aR)-4-azido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate is COC(=O)CO[C@@H]1C(N=[N+]=[N-])C(OC[C@H]2OC(N=[N+]=[N-])C3OC(C)(C)O[C@@H]32)OC2COC(c3ccccc3)O[C@@H]21.
What is the InChIKey of methyl 2-[[(8R,8aR)-6-[[(6R,6aR)-4-azido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate?
The InChIKey is XHCPHFWWXCYHCJ-NIXRFNBOSA-N. The full InChI is InChI=1S/C24H30N6O10/c1-24(2)39-18-14(36-21(28-30-26)20(18)40-24)10-35-23-16(27-29-25)19(33-11-15(31)32-3)17-13(37-23)9-34-22(38-17)12-7-5-4-6-8-12/h4-8,13-14,16-23H,9-11H2,1-3H3/t13?,14-,16?,17+,18-,19-,20?,21?,22?,23?/m1/s1.
What are the key properties of methyl 2-[[(8R,8aR)-6-[[(6R,6aR)-4-azido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate?
methyl 2-[[(8R,8aR)-6-[[(6R,6aR)-4-azido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate has a molecular weight of 562.54 g/mol, XLogP of 2.63, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(8R,8aR)-6-[[(6R,6aR)-4-azido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate is sourced from PubChem (CID 58400173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).