(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol

C61H75N3O17 — CID 90167779

IUPAC(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESCC1[C@H](O[C@@H]2C(C)[C@H](O[C@@H]3C(C)[C@H](O[C@@H]4C(C)[C@H](OCCCCCN=[N+]=[N-])OC5COC(c6ccccc6)O[C@H]54)OC4COC(c5ccccc5)O[C@H]43)OC3COC(c4ccccc4)O[C@H]32)OC2COC(c3ccccc3)O[C@H]2[C@@H]1O
InChIInChI=1S/C61H75N3O17/c1-34-46(65)50-42(30-67-58(78-50)38-20-10-5-11-21-38)72-55(34)75-48-36(3)57(74-44-32-69-60(80-52(44)48)40-24-14-7-15-25-40)77-49-37(4)56(73-45-33-70-61(81-53(45)49)41-26-16-8-17-27-41)76-47-35(2)54(66-29-19-9-18-28-63-64-62)71-43-31-68-59(79-51(43)47)39-22-12-6-13-23-39/h5-8,10-17,20-27,34-37,42-61,65H,9,18-19,28-33H2,1-4H3/t34?,35?,36?,37?,42?,43?,44?,45?,46-,47-,48-,49-,50-,51-,52-,53-,54-,55+,56+,57+,58?,59?,60?,61?/m1/s1
InChIKeyLKTULKRUCWFJSF-LHYURTTRSA-N
MW1122.27 g/mol
LogP8.90
Rot. Bonds17

About (6R,8R,8aS)-6-[[(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol

(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (PubChem CID 90167779) has the molecular formula C61H75N3O17 and a molecular weight of 1122.27 g/mol. Its IUPAC name is (6R,8R,8aS)-6-[[(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.

Molecular Properties

Compound Name(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
PubChem CID90167779
Molecular FormulaC61H75N3O17
Molecular Weight1122.27 g/mol
Exact Mass1121.51
IUPAC Name(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESCC1[C@H](O[C@@H]2C(C)[C@H](O[C@@H]3C(C)[C@H](O[C@@H]4C(C)[C@H](OCCCCCN=[N+]=[N-])OC5COC(c6ccccc6)O[C@H]54)OC4COC(c5ccccc5)O[C@H]43)OC3COC(c4ccccc4)O[C@H]32)OC2COC(c3ccccc3)O[C@H]2[C@@H]1O
InChIInChI=1S/C61H75N3O17/c1-34-46(65)50-42(30-67-58(78-50)38-20-10-5-11-21-38)72-55(34)75-48-36(3)57(74-44-32-69-60(80-52(44)48)40-24-14-7-15-25-40)77-49-37(4)56(73-45-33-70-61(81-53(45)49)41-26-16-8-17-27-41)76-47-35(2)54(66-29-19-9-18-28-63-64-62)71-43-31-68-59(79-51(43)47)39-22-12-6-13-23-39/h5-8,10-17,20-27,34-37,42-61,65H,9,18-19,28-33H2,1-4H3/t34?,35?,36?,37?,42?,43?,44?,45?,46-,47-,48-,49-,50-,51-,52-,53-,54-,55+,56+,57+,58?,59?,60?,61?/m1/s1
InChIKeyLKTULKRUCWFJSF-LHYURTTRSA-N
XLogP8.90
TPSA216.67 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001122.27
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (6R,8R,8aS)-6-[[(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

(6R,7S,8aS)-6-[[(6R,8aS)-6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 90168246
2-[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(6-azidohexoxy)-4-hydroxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 102171626
(6R,8aR)-6-methoxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 59932091
[(2S,4R,5S)-2-[[6-[5-[[6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-benzoyloxy-2-[(2R)-butan-2-yl]oxolan-3-yl]oxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-[(2R)-butan-2-yl]-4-methyloxolan-3-yl] benzoate
CID 159949678
[(4aR,6S,7S,8S,8aR)-6-(3-azidopropoxy)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 126686286
[(6R,8aS)-6-[(2S,3R)-3-[(2S,3S)-3-[[(6R,8aR)-6-(5-azidopentoxy)-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-benzoyloxy-3-[[(4S)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propoxy]-2-benzoyloxy-3-[[(4S)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 90168296
[(2R,4S,5R)-2-[(2R,4S,5R)-2-[[(6S,8S,8aR)-6-[(2R,4S,5S)-2-[(2S,4S,5S)-2-(5-azidopentoxy)-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-7-butoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibutoxy-6-ethyloxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] benzoate
CID 163817071
N-[(2S,4aS,6R,7R,8S,8aR)-6-hexadecoxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 95371837
methyl 9-[[(4aR,6R,7R,8R,8aS)-8-[[(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-7-acetamido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate
CID 67705151
(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
(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,4S,5R)-2-[(3S,4R,6S)-6-[(3R,4R,6S)-6-[[(6R,8R,8aS)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-6-(5-azidopentoxy)-2-ethyl-4-methyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxy-2-ethyl-4-methyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-benzoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4-methyl-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-2-ethyl-4-methyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 160547257

Frequently Asked Questions

What is the IUPAC name of (6R,8R,8aS)-6-[[(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The IUPAC name of (6R,8R,8aS)-6-[[(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (CID 90167779) is (6R,8R,8aS)-6-[[(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.
What is the SMILES notation for (6R,8R,8aS)-6-[[(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The canonical SMILES for (6R,8R,8aS)-6-[[(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is CC1[C@H](O[C@@H]2C(C)[C@H](O[C@@H]3C(C)[C@H](O[C@@H]4C(C)[C@H](OCCCCCN=[N+]=[N-])OC5COC(c6ccccc6)O[C@H]54)OC4COC(c5ccccc5)O[C@H]43)OC3COC(c4ccccc4)O[C@H]32)OC2COC(c3ccccc3)O[C@H]2[C@@H]1O.
What is the InChIKey of (6R,8R,8aS)-6-[[(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The InChIKey is LKTULKRUCWFJSF-LHYURTTRSA-N. The full InChI is InChI=1S/C61H75N3O17/c1-34-46(65)50-42(30-67-58(78-50)38-20-10-5-11-21-38)72-55(34)75-48-36(3)57(74-44-32-69-60(80-52(44)48)40-24-14-7-15-25-40)77-49-37(4)56(73-45-33-70-61(81-53(45)49)41-26-16-8-17-27-41)76-47-35(2)54(66-29-19-9-18-28-63-64-62)71-43-31-68-59(79-51(43)47)39-22-12-6-13-23-39/h5-8,10-17,20-27,34-37,42-61,65H,9,18-19,28-33H2,1-4H3/t34?,35?,36?,37?,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 (6R,8R,8aS)-6-[[(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol has a molecular weight of 1122.27 g/mol, XLogP of 8.90, 17 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8R,8aS)-6-[[(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is sourced from PubChem (CID 90167779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).