[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(1'S,2R,3aS,4R,4'S,5S,6S,7R,7aR)-1',7',7'-trimethyl-5,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4-yl]oxy-5-azido-2-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol

C77H87N3O15 — CID 23251057

IUPAC[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(1'S,2R,3aS,4R,4'S,5S,6S,7R,7aR)-1',7',7'-trimethyl-5,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4-yl]oxy-5-azido-2-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@]1(C2)O[C@@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@H](OCc5ccccc5)[C@H](OCc5ccccc5)[C@H]4OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3N=[N+]=[N-])[C@@H]2O1
InChIInChI=1S/C77H87N3O15/c1-75(2)58-39-40-76(75,3)77(41-58)94-70-68(88-49-56-35-21-9-22-36-56)66(86-47-54-31-17-7-18-32-54)67(87-48-55-33-19-8-20-34-55)69(71(70)95-77)93-73-61(79-80-78)64(84-45-52-27-13-5-14-28-52)63(60(43-82)90-73)92-74-72(89-50-57-37-23-10-24-38-57)65(85-46-53-29-15-6-16-30-53)62(59(42-81)91-74)83-44-51-25-11-4-12-26-51/h4-38,58-74,81-82H,39-50H2,1-3H3/t58-,59+,60+,61+,62-,63+,64+,65-,66-,67-,68+,69+,70+,71-,72+,73+,74+,76-,77+/m0/s1
InChIKeyFFWFYWTZISMFRN-GQLDCHFBSA-N
MW1294.55 g/mol
LogP12.31
Rot. Bonds28

About [(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(1'S,2R,3aS,4R,4'S,5S,6S,7R,7aR)-1',7',7'-trimethyl-5,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4-yl]oxy-5-azido-2-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol

[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(1'S,2R,3aS,4R,4'S,5S,6S,7R,7aR)-1',7',7'-trimethyl-5,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4-yl]oxy-5-azido-2-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol (PubChem CID 23251057) has the molecular formula C77H87N3O15 and a molecular weight of 1294.55 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(1'S,2R,3aS,4R,4'S,5S,6S,7R,7aR)-1',7',7'-trimethyl-5,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4-yl]oxy-5-azido-2-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(1'S,2R,3aS,4R,4'S,5S,6S,7R,7aR)-1',7',7'-trimethyl-5,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4-yl]oxy-5-azido-2-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
PubChem CID23251057
Molecular FormulaC77H87N3O15
Molecular Weight1294.55 g/mol
Exact Mass1293.61
IUPAC Name[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(1'S,2R,3aS,4R,4'S,5S,6S,7R,7aR)-1',7',7'-trimethyl-5,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4-yl]oxy-5-azido-2-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@]1(C2)O[C@@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@H](OCc5ccccc5)[C@H](OCc5ccccc5)[C@H]4OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3N=[N+]=[N-])[C@@H]2O1
InChIInChI=1S/C77H87N3O15/c1-75(2)58-39-40-76(75,3)77(41-58)94-70-68(88-49-56-35-21-9-22-36-56)66(86-47-54-31-17-7-18-32-54)67(87-48-55-33-19-8-20-34-55)69(71(70)95-77)93-73-61(79-80-78)64(84-45-52-27-13-5-14-28-52)63(60(43-82)90-73)92-74-72(89-50-57-37-23-10-24-38-57)65(85-46-53-29-15-6-16-30-53)62(59(42-81)91-74)83-44-51-25-11-4-12-26-51/h4-38,58-74,81-82H,39-50H2,1-3H3/t58-,59+,60+,61+,62-,63+,64+,65-,66-,67-,68+,69+,70+,71-,72+,73+,74+,76-,77+/m0/s1
InChIKeyFFWFYWTZISMFRN-GQLDCHFBSA-N
XLogP12.31
TPSA209.21 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001294.55
LogP ≤ 512.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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 [(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(1'S,2R,3aS,4R,4'S,5S,6S,7R,7aR)-1',7',7'-trimethyl-5,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4-yl]oxy-5-azido-2-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol with MolForge

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Related Compounds

(1'R,3aR,4S,4'R,5S,6R,7S,7aS)-6-[(2R,3R,4R,5S,6R)-3-azido-4-phenylmethoxy-5-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-1',7',7'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4,5,7-triol
CID 11498434
(1'R,3aR,4S,4'R,5R,6R,7S,7aS)-1',7',7'-trimethyl-4,5,6,7-tetrakis(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]
CID 14505233
(1S,1'S,2S,4'S,6S,7R,8R,9S)-7-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1',7',7'-trimethyl-11,11,13,13-tetra(propan-2-yl)spiro[3,5,10,12,14-pentaoxa-11,13-disilatricyclo[7.5.0.02,6]tetradecane-4,2'-bicyclo[2.2.1]heptane]-8-ol
CID 11480062
(1S,2R,3S,4S,5R,6S)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5,6-tris(phenylmethoxy)cyclohexane-1,2-diol
CID 11240319
(1'R,3aS,4R,4'R,5S,6R,7R,7aR)-1',7',7'-trimethyl-4,5,6-tris(phenylmethoxy)-7-prop-2-enoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]
CID 11422224
(3aR,4R,5S,6S,7R,7aS)-1',7',7'-trimethyl-4,5,6-tris(phenylmethoxy)-7-trityloxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]
CID 101169168
(2R,3R,4R,5S,6R)-3-azido-2-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101090919
(2S,3R,4R,5S,6S)-3-azido-2-[(2S,3S,4R,5R,6S)-5-azido-2-(iodomethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-6-(iodomethyl)-5-methoxy-4-phenylmethoxyoxane
CID 102598788
[(2R,3R,4R,5R)-5-azido-6-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 53376927
(2R,3R,4S,5S,6S)-5-azido-2-[(2R,3R,4S,5S,6S)-5-azido-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101189718
(2R,3S,4R,5R,6R)-5-azido-2-(hydroxymethyl)-6-[(1S,2S,3S,4S,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxyoxane-3,4-diol
CID 10919664
(1S,2S,3S,4R,5S,6S)-2-[(2S,3R,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11051363

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(1'S,2R,3aS,4R,4'S,5S,6S,7R,7aR)-1',7',7'-trimethyl-5,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4-yl]oxy-5-azido-2-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol?
The IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(1'S,2R,3aS,4R,4'S,5S,6S,7R,7aR)-1',7',7'-trimethyl-5,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4-yl]oxy-5-azido-2-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol (CID 23251057) is [(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(1'S,2R,3aS,4R,4'S,5S,6S,7R,7aR)-1',7',7'-trimethyl-5,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4-yl]oxy-5-azido-2-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(1'S,2R,3aS,4R,4'S,5S,6S,7R,7aR)-1',7',7'-trimethyl-5,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4-yl]oxy-5-azido-2-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol?
The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(1'S,2R,3aS,4R,4'S,5S,6S,7R,7aR)-1',7',7'-trimethyl-5,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4-yl]oxy-5-azido-2-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol is CC1(C)[C@H]2CC[C@]1(C)[C@]1(C2)O[C@@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@H](OCc5ccccc5)[C@H](OCc5ccccc5)[C@H]4OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3N=[N+]=[N-])[C@@H]2O1.
What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(1'S,2R,3aS,4R,4'S,5S,6S,7R,7aR)-1',7',7'-trimethyl-5,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4-yl]oxy-5-azido-2-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol?
The InChIKey is FFWFYWTZISMFRN-GQLDCHFBSA-N. The full InChI is InChI=1S/C77H87N3O15/c1-75(2)58-39-40-76(75,3)77(41-58)94-70-68(88-49-56-35-21-9-22-36-56)66(86-47-54-31-17-7-18-32-54)67(87-48-55-33-19-8-20-34-55)69(71(70)95-77)93-73-61(79-80-78)64(84-45-52-27-13-5-14-28-52)63(60(43-82)90-73)92-74-72(89-50-57-37-23-10-24-38-57)65(85-46-53-29-15-6-16-30-53)62(59(42-81)91-74)83-44-51-25-11-4-12-26-51/h4-38,58-74,81-82H,39-50H2,1-3H3/t58-,59+,60+,61+,62-,63+,64+,65-,66-,67-,68+,69+,70+,71-,72+,73+,74+,76-,77+/m0/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(1'S,2R,3aS,4R,4'S,5S,6S,7R,7aR)-1',7',7'-trimethyl-5,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4-yl]oxy-5-azido-2-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol?
[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(1'S,2R,3aS,4R,4'S,5S,6S,7R,7aR)-1',7',7'-trimethyl-5,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4-yl]oxy-5-azido-2-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol has a molecular weight of 1294.55 g/mol, XLogP of 12.31, 28 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(1'S,2R,3aS,4R,4'S,5S,6S,7R,7aR)-1',7',7'-trimethyl-5,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4-yl]oxy-5-azido-2-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol is sourced from PubChem (CID 23251057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).