methyl (2E,4E)-6-[(2S,3R,6S,8R,9S)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienoate

C30H50O5Si — CID 11455151

IUPACmethyl (2E,4E)-6-[(2S,3R,6S,8R,9S)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienoate
SMILESC#C[C@@H]1O[C@@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/C(=O)OC)O2)CC[C@@]1(CCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H50O5Si/c1-11-13-19-29(35-36(9,10)28(5,6)7)21-22-30(34-26(29)12-2)20-18-24(4)25(33-30)16-14-23(3)15-17-27(31)32-8/h2,14-15,17,24-26H,11,13,16,18-22H2,1,3-10H3/b17-15+,23-14+/t24-,25+,26-,29+,30-/m0/s1
InChIKeyPXNVXYABXOKYIO-YNCCMNEYSA-N
MW518.81 g/mol
LogP7.33
Rot. Bonds9

About methyl (2E,4E)-6-[(2S,3R,6S,8R,9S)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienoate

methyl (2E,4E)-6-[(2S,3R,6S,8R,9S)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienoate (PubChem CID 11455151) has the molecular formula C30H50O5Si and a molecular weight of 518.81 g/mol. Its IUPAC name is methyl (2E,4E)-6-[(2S,3R,6S,8R,9S)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-6-[(2S,3R,6S,8R,9S)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienoate
PubChem CID11455151
Molecular FormulaC30H50O5Si
Molecular Weight518.81 g/mol
Exact Mass518.34
IUPAC Namemethyl (2E,4E)-6-[(2S,3R,6S,8R,9S)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienoate
SMILESC#C[C@@H]1O[C@@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/C(=O)OC)O2)CC[C@@]1(CCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H50O5Si/c1-11-13-19-29(35-36(9,10)28(5,6)7)21-22-30(34-26(29)12-2)20-18-24(4)25(33-30)16-14-23(3)15-17-27(31)32-8/h2,14-15,17,24-26H,11,13,16,18-22H2,1,3-10H3/b17-15+,23-14+/t24-,25+,26-,29+,30-/m0/s1
InChIKeyPXNVXYABXOKYIO-YNCCMNEYSA-N
XLogP7.33
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.81
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (2E,4E)-6-[(2S,3R,6S,8R,9S)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienoate with MolForge

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Related Compounds

(2E,4S,5S,6E,8E)-10-[(2S,3R,6S,8R,9S)-3-butyl-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3-(3-carboxypropanoyloxy)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoic acid
CID 11354737
ethyl (Z,4R,5R,6R,8R)-8-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-5-(methoxymethoxy)-6-methylnon-2-enoate
CID 25052810
methyl (2E,4E)-6-[(2S,3R,6S,8R)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienoate
CID 134836195
(2E,4E)-6-[(2S,3R,6S,8R)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienal
CID 134836196
(2E,4E)-5-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-3-(4-methoxy-4-oxobutanoyl)oxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid
CID 58685891
(4S,5S)-10-[(2S,3R,6S,8R,9S)-3-butyl-2-(4-carboxy-3-methylbuta-1,3-dienyl)-3-(3-carboxypropanoyloxy)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoic acid
CID 90697713
5-[(2S,3R,6S,8R,9S)-3-butyl-8-[(6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-3-(4-methoxy-4-oxobutanoyl)oxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid
CID 90918054
methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-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 10509751
methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate
CID 10556801
ethyl (E)-4-[(2R,3S,6R,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]-2-methylbut-2-enoate
CID 10624146
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
methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(1S,2E,4E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-4-methyl-6-oxohexa-2,4-dienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate
CID 10795524

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-6-[(2S,3R,6S,8R,9S)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-6-[(2S,3R,6S,8R,9S)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienoate (CID 11455151) is methyl (2E,4E)-6-[(2S,3R,6S,8R,9S)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-6-[(2S,3R,6S,8R,9S)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-6-[(2S,3R,6S,8R,9S)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienoate is C#C[C@@H]1O[C@@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/C(=O)OC)O2)CC[C@@]1(CCCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2E,4E)-6-[(2S,3R,6S,8R,9S)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienoate?
The InChIKey is PXNVXYABXOKYIO-YNCCMNEYSA-N. The full InChI is InChI=1S/C30H50O5Si/c1-11-13-19-29(35-36(9,10)28(5,6)7)21-22-30(34-26(29)12-2)20-18-24(4)25(33-30)16-14-23(3)15-17-27(31)32-8/h2,14-15,17,24-26H,11,13,16,18-22H2,1,3-10H3/b17-15+,23-14+/t24-,25+,26-,29+,30-/m0/s1.
What are the key properties of methyl (2E,4E)-6-[(2S,3R,6S,8R,9S)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienoate?
methyl (2E,4E)-6-[(2S,3R,6S,8R,9S)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienoate has a molecular weight of 518.81 g/mol, XLogP of 7.33, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-6-[(2S,3R,6S,8R,9S)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienoate is sourced from PubChem (CID 11455151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).