[2-[(2R,3S,4aR,6R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-8a-methyl-3-[(Z)-3-tributylstannylprop-1-enoxy]-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-1-[[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-25-prop-2-enyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-26-yl]oxy]ethyl] 2-chloroacetate

C88H139ClO15Si2Sn — CID 11228735

IUPAC[2-[(2R,3S,4aR,6R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-8a-methyl-3-[(Z)-3-tributylstannylprop-1-enoxy]-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-1-[[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-25-prop-2-enyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-26-yl]oxy]ethyl] 2-chloroacetate
SMILESC=CC[C@]1(C)O[C@@H]2C[C@@H]3O[C@@H]4[C@H](C)C[C@@H]5O[C@@H]6C[C@@H]7OCC=C(C)[C@H]7O[C@@]6(C)C[C@H]5O[C@H]4CC[C@@]3(C)O[C@@]2(C)C[C@H]1OC(C[C@H]1O[C@@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](CC(=C)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[C@@H]2C[C@@H]1O/C=C\C[Sn](CCCC)(CCCC)CCCC)OC(=O)CCl
InChIInChI=1S/C76H112ClO15Si2.3C4H9.Sn/c1-19-33-72(12)65(45-75(15)62(89-72)43-61-73(13,92-75)34-31-54-68(86-61)50(5)38-56-59(83-54)44-74(14)60(84-56)41-58-69(90-74)49(4)32-36-80-58)85-67(87-66(78)46-77)42-57-55(79-35-20-2)40-63-76(16,88-57)64(91-93(17,18)70(6,7)8)39-51(82-63)37-48(3)47-81-94(71(9,10)11,52-27-23-21-24-28-52)53-29-25-22-26-30-53;3*1-3-4-2;/h19-30,32,35,50-51,54-65,67-69H,1-3,31,33-34,36-47H2,4-18H3;3*1,3-4H2,2H3;/b35-20-;;;;/t50-,51-,54+,55+,56+,57-,58+,59-,60-,61+,62-,63-,64+,65-,67?,68-,69-,72+,73-,74+,75+,76-;;;;/m1..../s1
InChIKeyMILCYWCRHWTZHG-KJLRFXRLSA-N
MW1647.40 g/mol
LogP18.69
Rot. Bonds30

About [2-[(2R,3S,4aR,6R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-8a-methyl-3-[(Z)-3-tributylstannylprop-1-enoxy]-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-1-[[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-25-prop-2-enyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-26-yl]oxy]ethyl] 2-chloroacetate

[2-[(2R,3S,4aR,6R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-8a-methyl-3-[(Z)-3-tributylstannylprop-1-enoxy]-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-1-[[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-25-prop-2-enyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-26-yl]oxy]ethyl] 2-chloroacetate (PubChem CID 11228735) has the molecular formula C88H139ClO15Si2Sn and a molecular weight of 1647.40 g/mol. Its IUPAC name is [2-[(2R,3S,4aR,6R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-8a-methyl-3-[(Z)-3-tributylstannylprop-1-enoxy]-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-1-[[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-25-prop-2-enyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-26-yl]oxy]ethyl] 2-chloroacetate.

Molecular Properties

Compound Name[2-[(2R,3S,4aR,6R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-8a-methyl-3-[(Z)-3-tributylstannylprop-1-enoxy]-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-1-[[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-25-prop-2-enyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-26-yl]oxy]ethyl] 2-chloroacetate
PubChem CID11228735
Molecular FormulaC88H139ClO15Si2Sn
Molecular Weight1647.40 g/mol
Exact Mass1646.84
IUPAC Name[2-[(2R,3S,4aR,6R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-8a-methyl-3-[(Z)-3-tributylstannylprop-1-enoxy]-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-1-[[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-25-prop-2-enyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-26-yl]oxy]ethyl] 2-chloroacetate
SMILESC=CC[C@]1(C)O[C@@H]2C[C@@H]3O[C@@H]4[C@H](C)C[C@@H]5O[C@@H]6C[C@@H]7OCC=C(C)[C@H]7O[C@@]6(C)C[C@H]5O[C@H]4CC[C@@]3(C)O[C@@]2(C)C[C@H]1OC(C[C@H]1O[C@@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](CC(=C)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[C@@H]2C[C@@H]1O/C=C\C[Sn](CCCC)(CCCC)CCCC)OC(=O)CCl
InChIInChI=1S/C76H112ClO15Si2.3C4H9.Sn/c1-19-33-72(12)65(45-75(15)62(89-72)43-61-73(13,92-75)34-31-54-68(86-61)50(5)38-56-59(83-54)44-74(14)60(84-56)41-58-69(90-74)49(4)32-36-80-58)85-67(87-66(78)46-77)42-57-55(79-35-20-2)40-63-76(16,88-57)64(91-93(17,18)70(6,7)8)39-51(82-63)37-48(3)47-81-94(71(9,10)11,52-27-23-21-24-28-52)53-29-25-22-26-30-53;3*1-3-4-2;/h19-30,32,35,50-51,54-65,67-69H,1-3,31,33-34,36-47H2,4-18H3;3*1,3-4H2,2H3;/b35-20-;;;;/t50-,51-,54+,55+,56+,57-,58+,59-,60-,61+,62-,63-,64+,65-,67?,68-,69-,72+,73-,74+,75+,76-;;;;/m1..../s1
InChIKeyMILCYWCRHWTZHG-KJLRFXRLSA-N
XLogP18.69
TPSA146.29 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001647.40
LogP ≤ 518.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [2-[(2R,3S,4aR,6R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-8a-methyl-3-[(Z)-3-tributylstannylprop-1-enoxy]-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-1-[[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-25-prop-2-enyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-26-yl]oxy]ethyl] 2-chloroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(2R,3S,4aR,6R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-8a-methyl-3-[(Z)-3-tributylstannylprop-1-enoxy]-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-1-[[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-25-prop-2-enyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-26-yl]oxy]ethyl] 2-chloroacetate?
The IUPAC name of [2-[(2R,3S,4aR,6R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-8a-methyl-3-[(Z)-3-tributylstannylprop-1-enoxy]-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-1-[[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-25-prop-2-enyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-26-yl]oxy]ethyl] 2-chloroacetate (CID 11228735) is [2-[(2R,3S,4aR,6R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-8a-methyl-3-[(Z)-3-tributylstannylprop-1-enoxy]-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-1-[[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-25-prop-2-enyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-26-yl]oxy]ethyl] 2-chloroacetate.
What is the SMILES notation for [2-[(2R,3S,4aR,6R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-8a-methyl-3-[(Z)-3-tributylstannylprop-1-enoxy]-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-1-[[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-25-prop-2-enyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-26-yl]oxy]ethyl] 2-chloroacetate?
The canonical SMILES for [2-[(2R,3S,4aR,6R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-8a-methyl-3-[(Z)-3-tributylstannylprop-1-enoxy]-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-1-[[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-25-prop-2-enyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-26-yl]oxy]ethyl] 2-chloroacetate is C=CC[C@]1(C)O[C@@H]2C[C@@H]3O[C@@H]4[C@H](C)C[C@@H]5O[C@@H]6C[C@@H]7OCC=C(C)[C@H]7O[C@@]6(C)C[C@H]5O[C@H]4CC[C@@]3(C)O[C@@]2(C)C[C@H]1OC(C[C@H]1O[C@@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](CC(=C)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[C@@H]2C[C@@H]1O/C=C\C[Sn](CCCC)(CCCC)CCCC)OC(=O)CCl.
What is the InChIKey of [2-[(2R,3S,4aR,6R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-8a-methyl-3-[(Z)-3-tributylstannylprop-1-enoxy]-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-1-[[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-25-prop-2-enyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-26-yl]oxy]ethyl] 2-chloroacetate?
The InChIKey is MILCYWCRHWTZHG-KJLRFXRLSA-N. The full InChI is InChI=1S/C76H112ClO15Si2.3C4H9.Sn/c1-19-33-72(12)65(45-75(15)62(89-72)43-61-73(13,92-75)34-31-54-68(86-61)50(5)38-56-59(83-54)44-74(14)60(84-56)41-58-69(90-74)49(4)32-36-80-58)85-67(87-66(78)46-77)42-57-55(79-35-20-2)40-63-76(16,88-57)64(91-93(17,18)70(6,7)8)39-51(82-63)37-48(3)47-81-94(71(9,10)11,52-27-23-21-24-28-52)53-29-25-22-26-30-53;3*1-3-4-2;/h19-30,32,35,50-51,54-65,67-69H,1-3,31,33-34,36-47H2,4-18H3;3*1,3-4H2,2H3;/b35-20-;;;;/t50-,51-,54+,55+,56+,57-,58+,59-,60-,61+,62-,63-,64+,65-,67?,68-,69-,72+,73-,74+,75+,76-;;;;/m1..../s1.
What are the key properties of [2-[(2R,3S,4aR,6R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-8a-methyl-3-[(Z)-3-tributylstannylprop-1-enoxy]-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-1-[[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-25-prop-2-enyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-26-yl]oxy]ethyl] 2-chloroacetate?
[2-[(2R,3S,4aR,6R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-8a-methyl-3-[(Z)-3-tributylstannylprop-1-enoxy]-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-1-[[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-25-prop-2-enyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-26-yl]oxy]ethyl] 2-chloroacetate has a molecular weight of 1647.40 g/mol, XLogP of 18.69, 30 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,3S,4aR,6R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-8a-methyl-3-[(Z)-3-tributylstannylprop-1-enoxy]-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-1-[[(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-25-prop-2-enyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-26-yl]oxy]ethyl] 2-chloroacetate is sourced from PubChem (CID 11228735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).