methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-tributylstannylprop-2-enyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate

C53H100O6Si2Sn — CID 10748534

IUPACmethyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-tributylstannylprop-2-enyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate
SMILESCCCC[C@]1([C@H](/C=C/[Sn](CCCC)(CCCC)CCCC)O[Si](C)(C)C(C)(C)C)CC[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C(=O)OC)O2)O1
InChIInChI=1S/C41H73O6Si2.3C4H9.Sn/c1-17-19-27-40(36(18-2)46-49(15,16)39(9,10)11)29-30-41(47-40)28-26-33(5)34(44-41)23-20-31(3)21-24-35(32(4)22-25-37(42)43-12)45-48(13,14)38(6,7)8;3*1-3-4-2;/h2,18,20-22,24-25,32-36H,17,19,23,26-30H2,1,3-16H3;3*1,3-4H2,2H3;/b18-2?,24-21+,25-22+,31-20+;;;;/t32-,33-,34+,35-,36-,40+,41-;;;;/m0..../s1
InChIKeyYVAZATPGFXTRGS-MZNALDLESA-N
MW1008.26 g/mol
LogP16.22
Rot. Bonds26

About methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-tributylstannylprop-2-enyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate

methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-tributylstannylprop-2-enyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate (PubChem CID 10748534) has the molecular formula C53H100O6Si2Sn and a molecular weight of 1008.26 g/mol. Its IUPAC name is methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-tributylstannylprop-2-enyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate.

Molecular Properties

Compound Namemethyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-tributylstannylprop-2-enyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate
PubChem CID10748534
Molecular FormulaC53H100O6Si2Sn
Molecular Weight1008.26 g/mol
Exact Mass1008.61
IUPAC Namemethyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-tributylstannylprop-2-enyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate
SMILESCCCC[C@]1([C@H](/C=C/[Sn](CCCC)(CCCC)CCCC)O[Si](C)(C)C(C)(C)C)CC[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C(=O)OC)O2)O1
InChIInChI=1S/C41H73O6Si2.3C4H9.Sn/c1-17-19-27-40(36(18-2)46-49(15,16)39(9,10)11)29-30-41(47-40)28-26-33(5)34(44-41)23-20-31(3)21-24-35(32(4)22-25-37(42)43-12)45-48(13,14)38(6,7)8;3*1-3-4-2;/h2,18,20-22,24-25,32-36H,17,19,23,26-30H2,1,3-16H3;3*1,3-4H2,2H3;/b18-2?,24-21+,25-22+,31-20+;;;;/t32-,33-,34+,35-,36-,40+,41-;;;;/m0..../s1
InChIKeyYVAZATPGFXTRGS-MZNALDLESA-N
XLogP16.22
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001008.26
LogP ≤ 516.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-tributylstannylprop-2-enyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-tributylstannylprop-2-enyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate?
The IUPAC name of methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-tributylstannylprop-2-enyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate (CID 10748534) is methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-tributylstannylprop-2-enyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate.
What is the SMILES notation for methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-tributylstannylprop-2-enyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate?
The canonical SMILES for methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-tributylstannylprop-2-enyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate is CCCC[C@]1([C@H](/C=C/[Sn](CCCC)(CCCC)CCCC)O[Si](C)(C)C(C)(C)C)CC[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C(=O)OC)O2)O1.
What is the InChIKey of methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-tributylstannylprop-2-enyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate?
The InChIKey is YVAZATPGFXTRGS-MZNALDLESA-N. The full InChI is InChI=1S/C41H73O6Si2.3C4H9.Sn/c1-17-19-27-40(36(18-2)46-49(15,16)39(9,10)11)29-30-41(47-40)28-26-33(5)34(44-41)23-20-31(3)21-24-35(32(4)22-25-37(42)43-12)45-48(13,14)38(6,7)8;3*1-3-4-2;/h2,18,20-22,24-25,32-36H,17,19,23,26-30H2,1,3-16H3;3*1,3-4H2,2H3;/b18-2?,24-21+,25-22+,31-20+;;;;/t32-,33-,34+,35-,36-,40+,41-;;;;/m0..../s1.
What are the key properties of methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-tributylstannylprop-2-enyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate?
methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-tributylstannylprop-2-enyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate has a molecular weight of 1008.26 g/mol, XLogP of 16.22, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-tributylstannylprop-2-enyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate is sourced from PubChem (CID 10748534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).