[(6S,7S,8aR)-6-[(3R,4S,6R)-5-butoxy-2-(butoxymethyl)-6-[(2S,3S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl]oxy-4-(9H-fluoren-9-ylmethoxycarbonyloxy)oxan-3-yl]oxy-8-(9H-fluoren-9-ylmethoxycarbonyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

C82H100O21 — CID 90277726

IUPAC[(6S,7S,8aR)-6-[(3R,4S,6R)-5-butoxy-2-(butoxymethyl)-6-[(2S,3S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl]oxy-4-(9H-fluoren-9-ylmethoxycarbonyloxy)oxan-3-yl]oxy-8-(9H-fluoren-9-ylmethoxycarbonyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
SMILESCCCCOCC1O[C@H](O)[C@@H](O[C@H]2OC(COCCCC)[C@@H](O[C@@H]3OC4COC(c5ccccc5)O[C@H]4C(OC(=O)OCC4c5ccccc5-c5ccccc54)[C@@H]3OC(=O)c3ccccc3)[C@H](OC(=O)OCC3c4ccccc4-c4ccccc43)C2OCCCC)C(OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C82H100O21/c1-6-11-42-87-49-64-67(89-44-13-8-3)70(90-45-14-9-4)73(77(84)95-64)101-79-74(91-46-15-10-5)71(102-81(85)93-47-62-58-38-26-22-34-54(58)55-35-23-27-39-59(55)62)68(65(96-79)50-88-43-12-7-2)100-80-75(98-76(83)52-30-18-16-19-31-52)72(69-66(97-80)51-92-78(99-69)53-32-20-17-21-33-53)103-82(86)94-48-63-60-40-28-24-36-56(60)57-37-25-29-41-61(57)63/h16-41,62-75,77-80,84H,6-15,42-51H2,1-5H3/t64?,65?,66?,67-,68-,69-,70?,71+,72?,73+,74?,75+,77+,78?,79-,80+/m1/s1
InChIKeyRBGXRFKPXIYFBV-ZOTUPHALSA-N
MW1421.68 g/mol
LogP14.12
Rot. Bonds35

About [(6S,7S,8aR)-6-[(3R,4S,6R)-5-butoxy-2-(butoxymethyl)-6-[(2S,3S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl]oxy-4-(9H-fluoren-9-ylmethoxycarbonyloxy)oxan-3-yl]oxy-8-(9H-fluoren-9-ylmethoxycarbonyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

[(6S,7S,8aR)-6-[(3R,4S,6R)-5-butoxy-2-(butoxymethyl)-6-[(2S,3S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl]oxy-4-(9H-fluoren-9-ylmethoxycarbonyloxy)oxan-3-yl]oxy-8-(9H-fluoren-9-ylmethoxycarbonyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (PubChem CID 90277726) has the molecular formula C82H100O21 and a molecular weight of 1421.68 g/mol. Its IUPAC name is [(6S,7S,8aR)-6-[(3R,4S,6R)-5-butoxy-2-(butoxymethyl)-6-[(2S,3S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl]oxy-4-(9H-fluoren-9-ylmethoxycarbonyloxy)oxan-3-yl]oxy-8-(9H-fluoren-9-ylmethoxycarbonyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.

Molecular Properties

Compound Name[(6S,7S,8aR)-6-[(3R,4S,6R)-5-butoxy-2-(butoxymethyl)-6-[(2S,3S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl]oxy-4-(9H-fluoren-9-ylmethoxycarbonyloxy)oxan-3-yl]oxy-8-(9H-fluoren-9-ylmethoxycarbonyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
PubChem CID90277726
Molecular FormulaC82H100O21
Molecular Weight1421.68 g/mol
Exact Mass1420.68
IUPAC Name[(6S,7S,8aR)-6-[(3R,4S,6R)-5-butoxy-2-(butoxymethyl)-6-[(2S,3S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl]oxy-4-(9H-fluoren-9-ylmethoxycarbonyloxy)oxan-3-yl]oxy-8-(9H-fluoren-9-ylmethoxycarbonyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
SMILESCCCCOCC1O[C@H](O)[C@@H](O[C@H]2OC(COCCCC)[C@@H](O[C@@H]3OC4COC(c5ccccc5)O[C@H]4C(OC(=O)OCC4c5ccccc5-c5ccccc54)[C@@H]3OC(=O)c3ccccc3)[C@H](OC(=O)OCC3c4ccccc4-c4ccccc43)C2OCCCC)C(OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C82H100O21/c1-6-11-42-87-49-64-67(89-44-13-8-3)70(90-45-14-9-4)73(77(84)95-64)101-79-74(91-46-15-10-5)71(102-81(85)93-47-62-58-38-26-22-34-54(58)55-35-23-27-39-59(55)62)68(65(96-79)50-88-43-12-7-2)100-80-75(98-76(83)52-30-18-16-19-31-52)72(69-66(97-80)51-92-78(99-69)53-32-20-17-21-33-53)103-82(86)94-48-63-60-40-28-24-36-56(60)57-37-25-29-41-61(57)63/h16-41,62-75,77-80,84H,6-15,42-51H2,1-5H3/t64?,65?,66?,67-,68-,69-,70?,71+,72?,73+,74?,75+,77+,78?,79-,80+/m1/s1
InChIKeyRBGXRFKPXIYFBV-ZOTUPHALSA-N
XLogP14.12
TPSA228.35 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds35
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001421.68
LogP ≤ 514.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(6S,7S,8aR)-6-[(3R,4S,6R)-5-butoxy-2-(butoxymethyl)-6-[(2S,3S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl]oxy-4-(9H-fluoren-9-ylmethoxycarbonyloxy)oxan-3-yl]oxy-8-(9H-fluoren-9-ylmethoxycarbonyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate with MolForge

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Related Compounds

(2R,5R,6S)-5-[[(6S,7S,8aS)-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dibutoxy-6-(butoxymethyl)oxan-2-ol
CID 90287533
[(6S,7S,8aS)-6-[(3R,6S)-4,5-dibenzoyloxy-2-(butoxymethyl)-6-ethylsulfanyloxan-3-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 130360668
[(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
[(2R,4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 9H-fluoren-9-ylmethyl carbonate
CID 11456129
[(2S,3R,6S)-3-[[(4aS,6R,8aR)-7,8-dibenzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzoyloxy-6-methyloxan-2-yl]methyl benzoate
CID 89003210
[(2R,4S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl] benzoate
CID 162496053
[(2R,3R,4S,5R,6S)-6-[[(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-3,4-diacetyloxy-5-(9H-fluoren-9-ylmethoxycarbonyloxy)oxan-2-yl]methyl acetate
CID 102031518
[(2S,3R,4S,5R,6R)-5-[(2S,3S,4S,5R,6R)-5-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-[(2R,3R,4S,5S,6S)-6-[(2R,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6S)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 71761998
[5-[3-azido-5-[5-[3-azido-5-[5-[3-azido-4-butoxy-5-(9H-fluoren-9-ylmethoxycarbonyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3-benzoyloxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-2-yl]oxy-4-butoxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-benzoyloxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-2-yl]oxy-4-butoxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]-2-hydroxyoxan-3-yl] benzoate
CID 121449243
[(2R,3R,4S,5R,6R)-3-[[(2R,4aR,6S,7R,8R,8aR)-7-benzoyloxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 11228285
[(2S,3S,4S,5R,6R)-5-[(2S,3S,4S,5R,6R)-5-[(2S,3S,4S,5R,6R)-5-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-[(2R,3R,4S,5S,6S)-6-[(2R,3R,4S,5S,6S)-6-[(2R,3R,4S,5S,6S)-6-[(2R,3R,4S,5S,6S)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 71763800
[(4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-[3-(phenylmethoxycarbonylamino)propoxy]-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 177489217

Frequently Asked Questions

What is the IUPAC name of [(6S,7S,8aR)-6-[(3R,4S,6R)-5-butoxy-2-(butoxymethyl)-6-[(2S,3S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl]oxy-4-(9H-fluoren-9-ylmethoxycarbonyloxy)oxan-3-yl]oxy-8-(9H-fluoren-9-ylmethoxycarbonyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
The IUPAC name of [(6S,7S,8aR)-6-[(3R,4S,6R)-5-butoxy-2-(butoxymethyl)-6-[(2S,3S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl]oxy-4-(9H-fluoren-9-ylmethoxycarbonyloxy)oxan-3-yl]oxy-8-(9H-fluoren-9-ylmethoxycarbonyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (CID 90277726) is [(6S,7S,8aR)-6-[(3R,4S,6R)-5-butoxy-2-(butoxymethyl)-6-[(2S,3S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl]oxy-4-(9H-fluoren-9-ylmethoxycarbonyloxy)oxan-3-yl]oxy-8-(9H-fluoren-9-ylmethoxycarbonyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.
What is the SMILES notation for [(6S,7S,8aR)-6-[(3R,4S,6R)-5-butoxy-2-(butoxymethyl)-6-[(2S,3S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl]oxy-4-(9H-fluoren-9-ylmethoxycarbonyloxy)oxan-3-yl]oxy-8-(9H-fluoren-9-ylmethoxycarbonyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
The canonical SMILES for [(6S,7S,8aR)-6-[(3R,4S,6R)-5-butoxy-2-(butoxymethyl)-6-[(2S,3S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl]oxy-4-(9H-fluoren-9-ylmethoxycarbonyloxy)oxan-3-yl]oxy-8-(9H-fluoren-9-ylmethoxycarbonyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is CCCCOCC1O[C@H](O)[C@@H](O[C@H]2OC(COCCCC)[C@@H](O[C@@H]3OC4COC(c5ccccc5)O[C@H]4C(OC(=O)OCC4c5ccccc5-c5ccccc54)[C@@H]3OC(=O)c3ccccc3)[C@H](OC(=O)OCC3c4ccccc4-c4ccccc43)C2OCCCC)C(OCCCC)[C@@H]1OCCCC.
What is the InChIKey of [(6S,7S,8aR)-6-[(3R,4S,6R)-5-butoxy-2-(butoxymethyl)-6-[(2S,3S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl]oxy-4-(9H-fluoren-9-ylmethoxycarbonyloxy)oxan-3-yl]oxy-8-(9H-fluoren-9-ylmethoxycarbonyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
The InChIKey is RBGXRFKPXIYFBV-ZOTUPHALSA-N. The full InChI is InChI=1S/C82H100O21/c1-6-11-42-87-49-64-67(89-44-13-8-3)70(90-45-14-9-4)73(77(84)95-64)101-79-74(91-46-15-10-5)71(102-81(85)93-47-62-58-38-26-22-34-54(58)55-35-23-27-39-59(55)62)68(65(96-79)50-88-43-12-7-2)100-80-75(98-76(83)52-30-18-16-19-31-52)72(69-66(97-80)51-92-78(99-69)53-32-20-17-21-33-53)103-82(86)94-48-63-60-40-28-24-36-56(60)57-37-25-29-41-61(57)63/h16-41,62-75,77-80,84H,6-15,42-51H2,1-5H3/t64?,65?,66?,67-,68-,69-,70?,71+,72?,73+,74?,75+,77+,78?,79-,80+/m1/s1.
What are the key properties of [(6S,7S,8aR)-6-[(3R,4S,6R)-5-butoxy-2-(butoxymethyl)-6-[(2S,3S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl]oxy-4-(9H-fluoren-9-ylmethoxycarbonyloxy)oxan-3-yl]oxy-8-(9H-fluoren-9-ylmethoxycarbonyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
[(6S,7S,8aR)-6-[(3R,4S,6R)-5-butoxy-2-(butoxymethyl)-6-[(2S,3S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl]oxy-4-(9H-fluoren-9-ylmethoxycarbonyloxy)oxan-3-yl]oxy-8-(9H-fluoren-9-ylmethoxycarbonyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate has a molecular weight of 1421.68 g/mol, XLogP of 14.12, 35 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7S,8aR)-6-[(3R,4S,6R)-5-butoxy-2-(butoxymethyl)-6-[(2S,3S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl]oxy-4-(9H-fluoren-9-ylmethoxycarbonyloxy)oxan-3-yl]oxy-8-(9H-fluoren-9-ylmethoxycarbonyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is sourced from PubChem (CID 90277726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).