[2-[(2R,3S,4S,4aR,6S,7R,8R,9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-3,4,8-trimethyl-7-[(E)-3-tributylstannylprop-1-enoxy]spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-6-yl]-1-[(2R,3S,5R,6S)-6-[(1R)-1,3-bis(phenylmethoxy)propyl]-6-methyl-2-(2-methylprop-2-enyl)-5-phenylmethoxyoxan-3-yl]oxyethyl] 2-chloroacetate

C74H115ClO12SiSn — CID 54590665

IUPAC[2-[(2R,3S,4S,4aR,6S,7R,8R,9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-3,4,8-trimethyl-7-[(E)-3-tributylstannylprop-1-enoxy]spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-6-yl]-1-[(2R,3S,5R,6S)-6-[(1R)-1,3-bis(phenylmethoxy)propyl]-6-methyl-2-(2-methylprop-2-enyl)-5-phenylmethoxyoxan-3-yl]oxyethyl] 2-chloroacetate
SMILESC=C(C)C[C@H]1O[C@@](C)([C@@H](CCOCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)C[C@@H]1OC(C[C@@H]1O[C@@H]2[C@@H](C)[C@H](C)[C@@]3(CCCO3)O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]1O/C=C/C[Sn](CCCC)(CCCC)CCCC)OC(=O)CCl
InChIInChI=1S/C62H88ClO12Si.3C4H9.Sn/c1-13-32-66-56-44(5)58(75-76(11,12)60(7,8)9)59-57(43(4)45(6)62(74-59)31-23-33-69-62)71-51(56)37-55(72-54(64)38-63)70-49-36-53(68-41-48-28-21-16-22-29-48)61(10,73-50(49)35-42(2)3)52(67-40-47-26-19-15-20-27-47)30-34-65-39-46-24-17-14-18-25-46;3*1-3-4-2;/h13-22,24-29,32,43-45,49-53,55-59H,1-2,23,30-31,33-41H2,3-12H3;3*1,3-4H2,2H3;/b32-13+;;;;/t43-,44+,45-,49-,50+,51-,52+,53+,55?,56+,57+,58-,59+,61-,62+;;;;/m0..../s1
InChIKeyGSWZOERZSCBADW-XTSUDWOGSA-N
MW1378.97 g/mol
LogP17.88
Rot. Bonds35

About [2-[(2R,3S,4S,4aR,6S,7R,8R,9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-3,4,8-trimethyl-7-[(E)-3-tributylstannylprop-1-enoxy]spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-6-yl]-1-[(2R,3S,5R,6S)-6-[(1R)-1,3-bis(phenylmethoxy)propyl]-6-methyl-2-(2-methylprop-2-enyl)-5-phenylmethoxyoxan-3-yl]oxyethyl] 2-chloroacetate

[2-[(2R,3S,4S,4aR,6S,7R,8R,9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-3,4,8-trimethyl-7-[(E)-3-tributylstannylprop-1-enoxy]spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-6-yl]-1-[(2R,3S,5R,6S)-6-[(1R)-1,3-bis(phenylmethoxy)propyl]-6-methyl-2-(2-methylprop-2-enyl)-5-phenylmethoxyoxan-3-yl]oxyethyl] 2-chloroacetate (PubChem CID 54590665) has the molecular formula C74H115ClO12SiSn and a molecular weight of 1378.97 g/mol. Its IUPAC name is [2-[(2R,3S,4S,4aR,6S,7R,8R,9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-3,4,8-trimethyl-7-[(E)-3-tributylstannylprop-1-enoxy]spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-6-yl]-1-[(2R,3S,5R,6S)-6-[(1R)-1,3-bis(phenylmethoxy)propyl]-6-methyl-2-(2-methylprop-2-enyl)-5-phenylmethoxyoxan-3-yl]oxyethyl] 2-chloroacetate.

Molecular Properties

Compound Name[2-[(2R,3S,4S,4aR,6S,7R,8R,9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-3,4,8-trimethyl-7-[(E)-3-tributylstannylprop-1-enoxy]spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-6-yl]-1-[(2R,3S,5R,6S)-6-[(1R)-1,3-bis(phenylmethoxy)propyl]-6-methyl-2-(2-methylprop-2-enyl)-5-phenylmethoxyoxan-3-yl]oxyethyl] 2-chloroacetate
PubChem CID54590665
Molecular FormulaC74H115ClO12SiSn
Molecular Weight1378.97 g/mol
Exact Mass1378.69
IUPAC Name[2-[(2R,3S,4S,4aR,6S,7R,8R,9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-3,4,8-trimethyl-7-[(E)-3-tributylstannylprop-1-enoxy]spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-6-yl]-1-[(2R,3S,5R,6S)-6-[(1R)-1,3-bis(phenylmethoxy)propyl]-6-methyl-2-(2-methylprop-2-enyl)-5-phenylmethoxyoxan-3-yl]oxyethyl] 2-chloroacetate
SMILESC=C(C)C[C@H]1O[C@@](C)([C@@H](CCOCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)C[C@@H]1OC(C[C@@H]1O[C@@H]2[C@@H](C)[C@H](C)[C@@]3(CCCO3)O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]1O/C=C/C[Sn](CCCC)(CCCC)CCCC)OC(=O)CCl
InChIInChI=1S/C62H88ClO12Si.3C4H9.Sn/c1-13-32-66-56-44(5)58(75-76(11,12)60(7,8)9)59-57(43(4)45(6)62(74-59)31-23-33-69-62)71-51(56)37-55(72-54(64)38-63)70-49-36-53(68-41-48-28-21-16-22-29-48)61(10,73-50(49)35-42(2)3)52(67-40-47-26-19-15-20-27-47)30-34-65-39-46-24-17-14-18-25-46;3*1-3-4-2;/h13-22,24-29,32,43-45,49-53,55-59H,1-2,23,30-31,33-41H2,3-12H3;3*1,3-4H2,2H3;/b32-13+;;;;/t43-,44+,45-,49-,50+,51-,52+,53+,55?,56+,57+,58-,59+,61-,62+;;;;/m0..../s1
InChIKeyGSWZOERZSCBADW-XTSUDWOGSA-N
XLogP17.88
TPSA118.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds35
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001378.97
LogP ≤ 517.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

Analyze [2-[(2R,3S,4S,4aR,6S,7R,8R,9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-3,4,8-trimethyl-7-[(E)-3-tributylstannylprop-1-enoxy]spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-6-yl]-1-[(2R,3S,5R,6S)-6-[(1R)-1,3-bis(phenylmethoxy)propyl]-6-methyl-2-(2-methylprop-2-enyl)-5-phenylmethoxyoxan-3-yl]oxyethyl] 2-chloroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(2R,3S,4S,4aR,6S,7R,8R,9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-3,4,8-trimethyl-7-[(E)-3-tributylstannylprop-1-enoxy]spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-6-yl]-1-[(2R,3S,5R,6S)-6-[(1R)-1,3-bis(phenylmethoxy)propyl]-6-methyl-2-(2-methylprop-2-enyl)-5-phenylmethoxyoxan-3-yl]oxyethyl] 2-chloroacetate?
The IUPAC name of [2-[(2R,3S,4S,4aR,6S,7R,8R,9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-3,4,8-trimethyl-7-[(E)-3-tributylstannylprop-1-enoxy]spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-6-yl]-1-[(2R,3S,5R,6S)-6-[(1R)-1,3-bis(phenylmethoxy)propyl]-6-methyl-2-(2-methylprop-2-enyl)-5-phenylmethoxyoxan-3-yl]oxyethyl] 2-chloroacetate (CID 54590665) is [2-[(2R,3S,4S,4aR,6S,7R,8R,9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-3,4,8-trimethyl-7-[(E)-3-tributylstannylprop-1-enoxy]spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-6-yl]-1-[(2R,3S,5R,6S)-6-[(1R)-1,3-bis(phenylmethoxy)propyl]-6-methyl-2-(2-methylprop-2-enyl)-5-phenylmethoxyoxan-3-yl]oxyethyl] 2-chloroacetate.
What is the SMILES notation for [2-[(2R,3S,4S,4aR,6S,7R,8R,9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-3,4,8-trimethyl-7-[(E)-3-tributylstannylprop-1-enoxy]spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-6-yl]-1-[(2R,3S,5R,6S)-6-[(1R)-1,3-bis(phenylmethoxy)propyl]-6-methyl-2-(2-methylprop-2-enyl)-5-phenylmethoxyoxan-3-yl]oxyethyl] 2-chloroacetate?
The canonical SMILES for [2-[(2R,3S,4S,4aR,6S,7R,8R,9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-3,4,8-trimethyl-7-[(E)-3-tributylstannylprop-1-enoxy]spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-6-yl]-1-[(2R,3S,5R,6S)-6-[(1R)-1,3-bis(phenylmethoxy)propyl]-6-methyl-2-(2-methylprop-2-enyl)-5-phenylmethoxyoxan-3-yl]oxyethyl] 2-chloroacetate is C=C(C)C[C@H]1O[C@@](C)([C@@H](CCOCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)C[C@@H]1OC(C[C@@H]1O[C@@H]2[C@@H](C)[C@H](C)[C@@]3(CCCO3)O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]1O/C=C/C[Sn](CCCC)(CCCC)CCCC)OC(=O)CCl.
What is the InChIKey of [2-[(2R,3S,4S,4aR,6S,7R,8R,9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-3,4,8-trimethyl-7-[(E)-3-tributylstannylprop-1-enoxy]spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-6-yl]-1-[(2R,3S,5R,6S)-6-[(1R)-1,3-bis(phenylmethoxy)propyl]-6-methyl-2-(2-methylprop-2-enyl)-5-phenylmethoxyoxan-3-yl]oxyethyl] 2-chloroacetate?
The InChIKey is GSWZOERZSCBADW-XTSUDWOGSA-N. The full InChI is InChI=1S/C62H88ClO12Si.3C4H9.Sn/c1-13-32-66-56-44(5)58(75-76(11,12)60(7,8)9)59-57(43(4)45(6)62(74-59)31-23-33-69-62)71-51(56)37-55(72-54(64)38-63)70-49-36-53(68-41-48-28-21-16-22-29-48)61(10,73-50(49)35-42(2)3)52(67-40-47-26-19-15-20-27-47)30-34-65-39-46-24-17-14-18-25-46;3*1-3-4-2;/h13-22,24-29,32,43-45,49-53,55-59H,1-2,23,30-31,33-41H2,3-12H3;3*1,3-4H2,2H3;/b32-13+;;;;/t43-,44+,45-,49-,50+,51-,52+,53+,55?,56+,57+,58-,59+,61-,62+;;;;/m0..../s1.
What are the key properties of [2-[(2R,3S,4S,4aR,6S,7R,8R,9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-3,4,8-trimethyl-7-[(E)-3-tributylstannylprop-1-enoxy]spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-6-yl]-1-[(2R,3S,5R,6S)-6-[(1R)-1,3-bis(phenylmethoxy)propyl]-6-methyl-2-(2-methylprop-2-enyl)-5-phenylmethoxyoxan-3-yl]oxyethyl] 2-chloroacetate?
[2-[(2R,3S,4S,4aR,6S,7R,8R,9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-3,4,8-trimethyl-7-[(E)-3-tributylstannylprop-1-enoxy]spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-6-yl]-1-[(2R,3S,5R,6S)-6-[(1R)-1,3-bis(phenylmethoxy)propyl]-6-methyl-2-(2-methylprop-2-enyl)-5-phenylmethoxyoxan-3-yl]oxyethyl] 2-chloroacetate has a molecular weight of 1378.97 g/mol, XLogP of 17.88, 35 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,3S,4S,4aR,6S,7R,8R,9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-3,4,8-trimethyl-7-[(E)-3-tributylstannylprop-1-enoxy]spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-6-yl]-1-[(2R,3S,5R,6S)-6-[(1R)-1,3-bis(phenylmethoxy)propyl]-6-methyl-2-(2-methylprop-2-enyl)-5-phenylmethoxyoxan-3-yl]oxyethyl] 2-chloroacetate is sourced from PubChem (CID 54590665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).