ethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6S)-6-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate

C31H54O5Si — CID 10324846

IUPACethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6S)-6-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate
SMILESC=C[C@@H]1C[C@H]([C@](C)(C/C=C(C)/C=C/CC/C=C(\C)CO[Si](C)(C)C(C)(C)C)C(=O)OCC)OC(C)(C)O1
InChIInChI=1S/C31H54O5Si/c1-13-26-22-27(36-30(8,9)35-26)31(10,28(32)33-14-2)21-20-24(3)18-16-15-17-19-25(4)23-34-37(11,12)29(5,6)7/h13,16,18-20,26-27H,1,14-15,17,21-23H2,2-12H3/b18-16+,24-20+,25-19+/t26-,27-,31+/m1/s1
InChIKeySFGSIXYNIGGERE-DLTCDSBCSA-N
MW534.85 g/mol
LogP8.29
Rot. Bonds13

About ethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6S)-6-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate

ethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6S)-6-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate (PubChem CID 10324846) has the molecular formula C31H54O5Si and a molecular weight of 534.85 g/mol. Its IUPAC name is ethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6S)-6-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate.

Molecular Properties

Compound Nameethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6S)-6-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate
PubChem CID10324846
Molecular FormulaC31H54O5Si
Molecular Weight534.85 g/mol
Exact Mass534.37
IUPAC Nameethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6S)-6-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate
SMILESC=C[C@@H]1C[C@H]([C@](C)(C/C=C(C)/C=C/CC/C=C(\C)CO[Si](C)(C)C(C)(C)C)C(=O)OCC)OC(C)(C)O1
InChIInChI=1S/C31H54O5Si/c1-13-26-22-27(36-30(8,9)35-26)31(10,28(32)33-14-2)21-20-24(3)18-16-15-17-19-25(4)23-34-37(11,12)29(5,6)7/h13,16,18-20,26-27H,1,14-15,17,21-23H2,2-12H3/b18-16+,24-20+,25-19+/t26-,27-,31+/m1/s1
InChIKeySFGSIXYNIGGERE-DLTCDSBCSA-N
XLogP8.29
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.85
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6S)-6-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2S)-2-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]propanoate
CID 10577701
(1R,2S,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-7-[(2S,3R,4E,6E)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylocta-4,6-dien-2-yl]-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one
CID 44254271
(1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-7-[(2S,3S,4R,5E,7E)-2,4,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6-dimethylnona-5,7-dienyl]-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one
CID 134830909
methyl (1S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-1-[(E)-hex-4-enoyl]-2-methoxycyclohex-3-ene-1-carboxylate
CID 134946622
2,2-dimethyl-5-[(1R,3S)-3-(5-oxo-2H-furan-3-yl)-1,3-bis(triethylsilyloxy)propyl]-1,3-dioxane-5-carbaldehyde
CID 11375976
ethyl (2R,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,3S)-1,3-dihydroxypent-4-enyl]-2,5,11-trimethyldodeca-4,6,10-trienoate
CID 9983228
ethyl (2R,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6S)-6-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate
CID 9984628
(3R,6S)-3-[(2E,4E,8E)-10-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyldeca-2,4,8-trienyl]-6-ethenyl-3-methyloxane-2,4-dione
CID 10003723
(3R,4R,6S)-3-[(2E,4E,8E)-10-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyldeca-2,4,8-trienyl]-6-ethenyl-4-hydroxy-3-methyloxan-2-one
CID 10003826
ethyl (1R,2R,4E,6E,10E,12E,14S,16R)-14-acetyloxy-2,5,11,18,18-pentamethyl-17,19-dioxabicyclo[14.3.1]icosa-4,6,10,12-tetraene-2-carboxylate
CID 10005125
ethyl (2R,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6S)-2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate
CID 10030476
ethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,3S)-1,3-dihydroxypent-4-enyl]-2,5,11-trimethyldodeca-4,6,10-trienoate
CID 10097282

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6S)-6-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate?
The IUPAC name of ethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6S)-6-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate (CID 10324846) is ethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6S)-6-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate.
What is the SMILES notation for ethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6S)-6-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate?
The canonical SMILES for ethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6S)-6-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate is C=C[C@@H]1C[C@H]([C@](C)(C/C=C(C)/C=C/CC/C=C(\C)CO[Si](C)(C)C(C)(C)C)C(=O)OCC)OC(C)(C)O1.
What is the InChIKey of ethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6S)-6-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate?
The InChIKey is SFGSIXYNIGGERE-DLTCDSBCSA-N. The full InChI is InChI=1S/C31H54O5Si/c1-13-26-22-27(36-30(8,9)35-26)31(10,28(32)33-14-2)21-20-24(3)18-16-15-17-19-25(4)23-34-37(11,12)29(5,6)7/h13,16,18-20,26-27H,1,14-15,17,21-23H2,2-12H3/b18-16+,24-20+,25-19+/t26-,27-,31+/m1/s1.
What are the key properties of ethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6S)-6-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate?
ethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6S)-6-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate has a molecular weight of 534.85 g/mol, XLogP of 8.29, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6S)-6-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate is sourced from PubChem (CID 10324846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).