methyl (5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate

C35H64O9Si — CID 11104270

IUPACmethyl (5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate
SMILESCOCO[C@@H](CC/C=C/C=C\CC[C@H](C)O[Si](C)(C)C(C)(C)C)CC(O)[C@@H](C)[C@@H]1CC[C@@H](C)[C@]2(O1)OC(C)(C)OC2C(=O)OC
InChIInChI=1S/C35H64O9Si/c1-25-21-22-30(41-35(25)31(32(37)39-10)42-34(7,8)44-35)27(3)29(36)23-28(40-24-38-9)20-18-16-14-13-15-17-19-26(2)43-45(11,12)33(4,5)6/h13-16,25-31,36H,17-24H2,1-12H3/b15-13-,16-14+/t25-,26+,27-,28+,29?,30+,31?,35+/m1/s1
InChIKeyYAIQLIWDGBIMAI-FFVXVCHVSA-N
MW656.97 g/mol
LogP7.28
Rot. Bonds17

About methyl (5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate

methyl (5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate (PubChem CID 11104270) has the molecular formula C35H64O9Si and a molecular weight of 656.97 g/mol. Its IUPAC name is methyl (5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Namemethyl (5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate
PubChem CID11104270
Molecular FormulaC35H64O9Si
Molecular Weight656.97 g/mol
Exact Mass656.43
IUPAC Namemethyl (5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate
SMILESCOCO[C@@H](CC/C=C/C=C\CC[C@H](C)O[Si](C)(C)C(C)(C)C)CC(O)[C@@H](C)[C@@H]1CC[C@@H](C)[C@]2(O1)OC(C)(C)OC2C(=O)OC
InChIInChI=1S/C35H64O9Si/c1-25-21-22-30(41-35(25)31(32(37)39-10)42-34(7,8)44-35)27(3)29(36)23-28(40-24-38-9)20-18-16-14-13-15-17-19-26(2)43-45(11,12)33(4,5)6/h13-16,25-31,36H,17-24H2,1-12H3/b15-13-,16-14+/t25-,26+,27-,28+,29?,30+,31?,35+/m1/s1
InChIKeyYAIQLIWDGBIMAI-FFVXVCHVSA-N
XLogP7.28
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.97
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate with MolForge

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Related Compounds

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CID 59678392
(3R,4S,5S,6S)-6-[(2S,5S,6S,7S,11S,12R,13R,14S,15S)-2,12-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-6-(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one
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CID 173888945
CID 173888945
17,25,26,38-Tetrahydroxy-8,24,29,45-tetramethyl-3-methylidene-2,4,7,28,46,47-hexaoxatetracyclo[40.3.1.121,25.01,5]heptatetraconta-11,13,32,34-tetraene-6,19,27,40-tetrone
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ethyl (4R,5S,6R,8S,9R)-9-[(E,1S,3S)-6-[(4S,6R,9R,11R)-4-[(2S)-but-3-en-2-yl]-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-11-yl]-1-methoxy-3,5-dimethylhex-5-enyl]-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate
CID 9987882
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Frequently Asked Questions

What is the IUPAC name of methyl (5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate?
The IUPAC name of methyl (5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate (CID 11104270) is methyl (5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for methyl (5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for methyl (5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate is COCO[C@@H](CC/C=C/C=C\CC[C@H](C)O[Si](C)(C)C(C)(C)C)CC(O)[C@@H](C)[C@@H]1CC[C@@H](C)[C@]2(O1)OC(C)(C)OC2C(=O)OC.
What is the InChIKey of methyl (5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate?
The InChIKey is YAIQLIWDGBIMAI-FFVXVCHVSA-N. The full InChI is InChI=1S/C35H64O9Si/c1-25-21-22-30(41-35(25)31(32(37)39-10)42-34(7,8)44-35)27(3)29(36)23-28(40-24-38-9)20-18-16-14-13-15-17-19-26(2)43-45(11,12)33(4,5)6/h13-16,25-31,36H,17-24H2,1-12H3/b15-13-,16-14+/t25-,26+,27-,28+,29?,30+,31?,35+/m1/s1.
What are the key properties of methyl (5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate?
methyl (5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate has a molecular weight of 656.97 g/mol, XLogP of 7.28, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 11104270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).