(6S,8S,8aR)-6-[(3R,4S,6S)-6-[(2S,3R,6R)-6-[(2S,3R,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C49H77N3O24 — CID 90899474

IUPAC(6S,8S,8aR)-6-[(3R,4S,6S)-6-[(2S,3R,6R)-6-[(2S,3R,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCOCC1O[C@@H](O[C@H]2C(OC)C(OC)[C@@H](O[C@H]3C(OC)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](OC)[C@@H]1O[C@@H]1OC2COC(c3ccccc3)O[C@H]2[C@H](OC)C1OC
InChIInChI=1S/C49H77N3O24/c1-53-18-24-31(36(57-5)40(61-9)46(68-24)73-30-27-22-66-45(67-27)29(51-52-50)35(30)56-4)74-47-41(62-10)37(58-6)32(25(69-47)19-54-2)75-48-42(63-11)38(59-7)33(26(70-48)20-55-3)76-49-43(64-12)39(60-8)34-28(71-49)21-65-44(72-34)23-16-14-13-15-17-23/h13-17,24-49H,18-22H2,1-12H3/t24-,25-,26?,27?,28?,29?,30-,31+,32+,33+,34+,35-,36?,37?,38-,39-,40?,41?,42?,43?,44?,45+,46-,47+,48-,49-/m0/s1
InChIKeyMQODICGSNBZLCL-VQYZOMNESA-N
MW1092.15 g/mol
LogP1.05
Rot. Bonds25

About (6S,8S,8aR)-6-[(3R,4S,6S)-6-[(2S,3R,6R)-6-[(2S,3R,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(6S,8S,8aR)-6-[(3R,4S,6S)-6-[(2S,3R,6R)-6-[(2S,3R,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 90899474) has the molecular formula C49H77N3O24 and a molecular weight of 1092.15 g/mol. Its IUPAC name is (6S,8S,8aR)-6-[(3R,4S,6S)-6-[(2S,3R,6R)-6-[(2S,3R,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(6S,8S,8aR)-6-[(3R,4S,6S)-6-[(2S,3R,6R)-6-[(2S,3R,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID90899474
Molecular FormulaC49H77N3O24
Molecular Weight1092.15 g/mol
Exact Mass1091.49
IUPAC Name(6S,8S,8aR)-6-[(3R,4S,6S)-6-[(2S,3R,6R)-6-[(2S,3R,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCOCC1O[C@@H](O[C@H]2C(OC)C(OC)[C@@H](O[C@H]3C(OC)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](OC)[C@@H]1O[C@@H]1OC2COC(c3ccccc3)O[C@H]2[C@H](OC)C1OC
InChIInChI=1S/C49H77N3O24/c1-53-18-24-31(36(57-5)40(61-9)46(68-24)73-30-27-22-66-45(67-27)29(51-52-50)35(30)56-4)74-47-41(62-10)37(58-6)32(25(69-47)19-54-2)75-48-42(63-11)38(59-7)33(26(70-48)20-55-3)76-49-43(64-12)39(60-8)34-28(71-49)21-65-44(72-34)23-16-14-13-15-17-23/h13-17,24-49H,18-22H2,1-12H3/t24-,25-,26?,27?,28?,29?,30-,31+,32+,33+,34+,35-,36?,37?,38-,39-,40?,41?,42?,43?,44?,45+,46-,47+,48-,49-/m0/s1
InChIKeyMQODICGSNBZLCL-VQYZOMNESA-N
XLogP1.05
TPSA270.28 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds25
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001092.15
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

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 (6S,8S,8aR)-6-[(3R,4S,6S)-6-[(2S,3R,6R)-6-[(2S,3R,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine with MolForge

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Related Compounds

(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
(6S,8R,8aS)-6-[(3S,4R,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-(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 89349308
(2S,3R,6R)-6-[(2S,3R,6S)-6-[[(2R,4S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethoxyoxan-3-ol
CID 90147876
(2R,4aR,6S,7S,8R,8aS)-7-azido-6-[[(1R,2S,3R,4R,5R)-4-azido-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 11456460
(8S,8aR)-8-azido-6,7-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 163940730
(4aS,6R,8aR)-6-[(2R,3R,6R)-6-[(3S,4R,6S)-4,5-dimethoxy-6-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 59979185
(2R,4aR,6R,7S,8R,8aS)-7,8-diazido-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 54576381
(6S,8R,8aS)-6-[(3S,4R,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-(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;(6R,8R,8aS)-6-[(3S,4S,6S)-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-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(3S,4R,6R)-6-[(3S,4S,6S)-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-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethyloxan-2-yl]methyl benzoate;(3S,4R,6R)-6-[(3S,4S,6S)-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-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-ol
CID 158812936
[(2R,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 10897516
(2S,4aR,6R,7R,8S,8aS)-6,7,8-trimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 92843937
[(2S,3S,5R)-2-[[(6S,8S,8aS)-8-methyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-azido-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
CID 122532646
(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

Frequently Asked Questions

What is the IUPAC name of (6S,8S,8aR)-6-[(3R,4S,6S)-6-[(2S,3R,6R)-6-[(2S,3R,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (6S,8S,8aR)-6-[(3R,4S,6S)-6-[(2S,3R,6R)-6-[(2S,3R,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 90899474) is (6S,8S,8aR)-6-[(3R,4S,6S)-6-[(2S,3R,6R)-6-[(2S,3R,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (6S,8S,8aR)-6-[(3R,4S,6S)-6-[(2S,3R,6R)-6-[(2S,3R,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (6S,8S,8aR)-6-[(3R,4S,6S)-6-[(2S,3R,6R)-6-[(2S,3R,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is COCC1O[C@@H](O[C@H]2C(OC)C(OC)[C@@H](O[C@H]3C(OC)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](OC)[C@@H]1O[C@@H]1OC2COC(c3ccccc3)O[C@H]2[C@H](OC)C1OC.
What is the InChIKey of (6S,8S,8aR)-6-[(3R,4S,6S)-6-[(2S,3R,6R)-6-[(2S,3R,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is MQODICGSNBZLCL-VQYZOMNESA-N. The full InChI is InChI=1S/C49H77N3O24/c1-53-18-24-31(36(57-5)40(61-9)46(68-24)73-30-27-22-66-45(67-27)29(51-52-50)35(30)56-4)74-47-41(62-10)37(58-6)32(25(69-47)19-54-2)75-48-42(63-11)38(59-7)33(26(70-48)20-55-3)76-49-43(64-12)39(60-8)34-28(71-49)21-65-44(72-34)23-16-14-13-15-17-23/h13-17,24-49H,18-22H2,1-12H3/t24-,25-,26?,27?,28?,29?,30-,31+,32+,33+,34+,35-,36?,37?,38-,39-,40?,41?,42?,43?,44?,45+,46-,47+,48-,49-/m0/s1.
What are the key properties of (6S,8S,8aR)-6-[(3R,4S,6S)-6-[(2S,3R,6R)-6-[(2S,3R,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(6S,8S,8aR)-6-[(3R,4S,6S)-6-[(2S,3R,6R)-6-[(2S,3R,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 1092.15 g/mol, XLogP of 1.05, 25 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8S,8aR)-6-[(3R,4S,6S)-6-[(2S,3R,6R)-6-[(2S,3R,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 90899474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).