methyl (2E,4E)-6-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methylhexa-2,4-dienoate

C30H50O5Si — CID 102263054

IUPACmethyl (2E,4E)-6-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methylhexa-2,4-dienoate
SMILESC#C[C@H]1C[C@@](CCCC)(O[Si](C)(C)C(C)(C)C)C[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/C(=O)OC)O2)O1
InChIInChI=1S/C30H50O5Si/c1-11-13-19-29(35-36(9,10)28(5,6)7)21-25(12-2)33-30(22-29)20-18-24(4)26(34-30)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
InChIKeyANAKMULTMOBZJM-KUDIVYDNSA-N
MW518.81 g/mol
LogP7.33
Rot. Bonds9

About methyl (2E,4E)-6-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methylhexa-2,4-dienoate

methyl (2E,4E)-6-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methylhexa-2,4-dienoate (PubChem CID 102263054) has the molecular formula C30H50O5Si and a molecular weight of 518.81 g/mol. Its IUPAC name is methyl (2E,4E)-6-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methylhexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-6-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methylhexa-2,4-dienoate
PubChem CID102263054
Molecular FormulaC30H50O5Si
Molecular Weight518.81 g/mol
Exact Mass518.34
IUPAC Namemethyl (2E,4E)-6-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methylhexa-2,4-dienoate
SMILESC#C[C@H]1C[C@@](CCCC)(O[Si](C)(C)C(C)(C)C)C[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/C(=O)OC)O2)O1
InChIInChI=1S/C30H50O5Si/c1-11-13-19-29(35-36(9,10)28(5,6)7)21-25(12-2)33-30(22-29)20-18-24(4)26(34-30)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
InChIKeyANAKMULTMOBZJM-KUDIVYDNSA-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-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methylhexa-2,4-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3E,5E,7S,8S,11E,13E,15S,16S)-8,16-bis[(E,2S)-4-[(2R,4R,5R,6R)-5-ethyl-2,4-dimethoxy-6-methyloxan-2-yl]pent-3-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
CID 164608850
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
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
(1S,2R,3E,5Z,9S,10R,11R,12S,14Z,16S,17S,18S,19Z,21S)-11,17-bis[[tert-butyl(dimethyl)silyl]oxy]-9-[(2S,3Z)-hexa-3,5-dien-2-yl]-2,10,12,14,16,18,23,23-octamethyl-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,14,19-tetraen-7-one
CID 139252533
(1R,3R,7R,9R,13R,15S,19S,22S,23S,26E,28E,30E,32E,34E,36E,39R,41R)-39-[tert-butyl(dimethyl)silyl]oxy-5,5,11,11,17,17,22,43,43-nonamethyl-23-propan-2-yl-4,6,10,12,16,18,24,42,44-nonaoxapentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-26,28,30,32,34,36-hexaen-25-one
CID 165416717
(5E,7S,8S,11E,13E,15S,16S)-8,16-bis[(E,2S)-4-[(2R,4R,5R,6R)-5-ethyl-2,4-dimethoxy-6-methyloxan-2-yl]pent-3-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
CID 172047178
(1S,2R,3E,5Z,9S,10R,11R,14S,16S,18R,19Z,21S)-11-[tert-butyl(dimethyl)silyl]oxy-9-[(2S,3Z)-hexa-3,5-dien-2-yl]-2,10,14,16,18,23,23-heptamethyl-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,19-trien-7-one
CID 173565621
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
(2R,3R)-2-[(2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one
CID 10599755
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
(1S,3S,7R,9R,13S,15R,19R,21S,24S,25S,28E,30E,32E,34E,36E,39R,41S)-21,41-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,11,11,17,17,24,28-octamethyl-25-propan-2-yl-4,6,10,12,16,18,26,43-octaoxapentacyclo[37.3.1.13,7.19,13.115,19]hexatetraconta-28,30,32,34,36-pentaen-27-one
CID 10748649

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-6-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methylhexa-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-6-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methylhexa-2,4-dienoate (CID 102263054) is methyl (2E,4E)-6-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methylhexa-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-6-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methylhexa-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-6-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methylhexa-2,4-dienoate is C#C[C@H]1C[C@@](CCCC)(O[Si](C)(C)C(C)(C)C)C[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/C(=O)OC)O2)O1.
What is the InChIKey of methyl (2E,4E)-6-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methylhexa-2,4-dienoate?
The InChIKey is ANAKMULTMOBZJM-KUDIVYDNSA-N. The full InChI is InChI=1S/C30H50O5Si/c1-11-13-19-29(35-36(9,10)28(5,6)7)21-25(12-2)33-30(22-29)20-18-24(4)26(34-30)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-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methylhexa-2,4-dienoate?
methyl (2E,4E)-6-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-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-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methylhexa-2,4-dienoate is sourced from PubChem (CID 102263054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).