(4aS,6R,8aS)-6-[(2S,3S,6R)-6-[(3S,4R,6R)-6-[(3S,4S,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

C61H97N3O28 — CID 89349312

About (4aS,6R,8aS)-6-[(2S,3S,6R)-6-[(3S,4R,6R)-6-[(3S,4S,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

(4aS,6R,8aS)-6-[(2S,3S,6R)-6-[(3S,4R,6R)-6-[(3S,4S,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (PubChem CID 89349312) has the molecular formula C61H97N3O28 and a molecular weight of 1320.44 g/mol. Its IUPAC name is (4aS,6R,8aS)-6-[(2S,3S,6R)-6-[(3S,4R,6R)-6-[(3S,4S,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.

Molecular Properties

• Compound Name: (4aS,6R,8aS)-6-[(2S,3S,6R)-6-[(3S,4R,6R)-6-[(3S,4S,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
• PubChem CID: 89349312
• Molecular Formula: C61H97N3O28
• Molecular Weight: 1320.44 g/mol
• Exact Mass: 1319.63
• IUPAC Name: (4aS,6R,8aS)-6-[(2S,3S,6R)-6-[(3S,4R,6R)-6-[(3S,4S,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
• SMILES: COCC1O[C@@H](O[C@H]2C(C)C(C)[C@@H](O[C@H]3C(C)C(OC)[C@H](O[C@H]4C5CO[C@H](O5)C(N=[N+]=[N-])[C@@H]4OC)O[C@H]3COC)O[C@H]2COC)C(OC)[C@@H](C)[C@@H]1O[C@@H]1OC(CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O[C@H]3O[C@H]4COC(c5ccccc5)O[C@H]4C(O)C3O)C(O)C2O)[C@H](C)C1C
• InChI: InChI=1S/C61H97N3O28/c1-25-27(3)54(79-32(18-65)44(25)88-58-42(69)40(67)50(33(19-66)80-58)91-59-43(70)41(68)51-37(83-59)23-77-56(90-51)31-16-14-13-15-17-31)86-46-29(5)48(74-10)60(84-35(46)21-72-8)89-45-26(2)28(4)55(81-34(45)20-71-7)87-47-30(6)49(75-11)61(85-36(47)22-73-9)92-52-38-24-78-57(82-38)39(63-64-62)53(52)76-12/h13-17,25-30,32-61,65-70H,18-24H2,1-12H3/t25-,26?,27?,28?,29+,30?,32?,33+,34+,35?,36+,37+,38?,39?,40?,41?,42?,43?,44+,45+,46+,47+,48?,49?,50-,51-,52+,53+,54+,55-,56?,57-,58+,59-,60+,61+/m1/s1
• InChIKey: JRBMWDVOVGKWHB-LRSRYFGLSA-N
• XLogP: 0.42
• TPSA: 373.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 25
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1320.44
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

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'}

Frequently Asked Questions

What is the IUPAC name of (4aS,6R,8aS)-6-[(2S,3S,6R)-6-[(3S,4R,6R)-6-[(3S,4S,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?

The IUPAC name of (4aS,6R,8aS)-6-[(2S,3S,6R)-6-[(3S,4R,6R)-6-[(3S,4S,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (CID 89349312) is (4aS,6R,8aS)-6-[(2S,3S,6R)-6-[(3S,4R,6R)-6-[(3S,4S,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.

What is the SMILES notation for (4aS,6R,8aS)-6-[(2S,3S,6R)-6-[(3S,4R,6R)-6-[(3S,4S,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?

The canonical SMILES for (4aS,6R,8aS)-6-[(2S,3S,6R)-6-[(3S,4R,6R)-6-[(3S,4S,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is COCC1O[C@@H](O[C@H]2C(C)C(C)[C@@H](O[C@H]3C(C)C(OC)[C@H](O[C@H]4C5CO[C@H](O5)C(N=[N+]=[N-])[C@@H]4OC)O[C@H]3COC)O[C@H]2COC)C(OC)[C@@H](C)[C@@H]1O[C@@H]1OC(CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O[C@H]3O[C@H]4COC(c5ccccc5)O[C@H]4C(O)C3O)C(O)C2O)[C@H](C)C1C.

What is the InChIKey of (4aS,6R,8aS)-6-[(2S,3S,6R)-6-[(3S,4R,6R)-6-[(3S,4S,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?

The InChIKey is JRBMWDVOVGKWHB-LRSRYFGLSA-N. The full InChI is InChI=1S/C61H97N3O28/c1-25-27(3)54(79-32(18-65)44(25)88-58-42(69)40(67)50(33(19-66)80-58)91-59-43(70)41(68)51-37(83-59)23-77-56(90-51)31-16-14-13-15-17-31)86-46-29(5)48(74-10)60(84-35(46)21-72-8)89-45-26(2)28(4)55(81-34(45)20-71-7)87-47-30(6)49(75-11)61(85-36(47)22-73-9)92-52-38-24-78-57(82-38)39(63-64-62)53(52)76-12/h13-17,25-30,32-61,65-70H,18-24H2,1-12H3/t25-,26?,27?,28?,29+,30?,32?,33+,34+,35?,36+,37+,38?,39?,40?,41?,42?,43?,44+,45+,46+,47+,48?,49?,50-,51-,52+,53+,54+,55-,56?,57-,58+,59-,60+,61+/m1/s1.

What are the key properties of (4aS,6R,8aS)-6-[(2S,3S,6R)-6-[(3S,4R,6R)-6-[(3S,4S,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?

(4aS,6R,8aS)-6-[(2S,3S,6R)-6-[(3S,4R,6R)-6-[(3S,4S,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol has a molecular weight of 1320.44 g/mol, XLogP of 0.42, 25 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6R,8aS)-6-[(2S,3S,6R)-6-[(3S,4R,6R)-6-[(3S,4S,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is sourced from PubChem (CID 89349312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).