ethyl (E)-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)-5-triethoxysilylpent-2-enoate

C24H42O10Si — CID 134832550

IUPACethyl (E)-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)-5-triethoxysilylpent-2-enoate
SMILESCCOC(=O)/C=C(\CC[Si](OCC)(OCC)OCC)C1OC2OC(C)(C)OC2C2OC(C)(C)OC12
InChIInChI=1S/C24H42O10Si/c1-9-26-17(25)15-16(13-14-35(27-10-2,28-11-3)29-12-4)18-19-20(32-23(5,6)31-19)21-22(30-18)34-24(7,8)33-21/h15,18-22H,9-14H2,1-8H3/b16-15+
InChIKeyCKSRRHSZDXDSBZ-FOCLMDBBSA-N
MW518.68 g/mol
LogP3.31
Rot. Bonds12

About ethyl (E)-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)-5-triethoxysilylpent-2-enoate

ethyl (E)-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)-5-triethoxysilylpent-2-enoate (PubChem CID 134832550) has the molecular formula C24H42O10Si and a molecular weight of 518.68 g/mol. Its IUPAC name is ethyl (E)-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)-5-triethoxysilylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)-5-triethoxysilylpent-2-enoate
PubChem CID134832550
Molecular FormulaC24H42O10Si
Molecular Weight518.68 g/mol
Exact Mass518.25
IUPAC Nameethyl (E)-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)-5-triethoxysilylpent-2-enoate
SMILESCCOC(=O)/C=C(\CC[Si](OCC)(OCC)OCC)C1OC2OC(C)(C)OC2C2OC(C)(C)OC12
InChIInChI=1S/C24H42O10Si/c1-9-26-17(25)15-16(13-14-35(27-10-2,28-11-3)29-12-4)18-19-20(32-23(5,6)31-19)21-22(30-18)34-24(7,8)33-21/h15,18-22H,9-14H2,1-8H3/b16-15+
InChIKeyCKSRRHSZDXDSBZ-FOCLMDBBSA-N
XLogP3.31
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.68
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)-5-triethoxysilylpent-2-enoate with MolForge

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Related Compounds

(2E,5S,7S,8E,11S,13S,15R)-Ethyl 13-(tert-butyldimethylsilyloxy)-11,15-di(methoxymethoxy)-3-methyl-5,7-[(S)-methylmethylenedioxy]hexadeca-2,8-dienate
CID 56946978
(2E,5S,7S,8Z,11S,13S,15R)-Ethyl 13-(tert-butyldimethylsilyloxy)-11,15-di(methoxymethoxy)-3-methyl-5,7-[(S)-methylmethylenedioxy]hexadeca-2,8-dienate
CID 56946986
methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]acetate
CID 102401628
propan-2-yl (E)-2-methyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoate
CID 134944873
[(2R)-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3,6-dihydro-2H-pyran-6-yl] acetate
CID 134973224
(2R)-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-2,3-dihydropyran-6-one
CID 134973226
(2R)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2H-furan-5-one
CID 135012466
(2S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2H-furan-5-one
CID 135012467
ethyl (Z)-4-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-2-enoate
CID 10246765
ethyl (E)-4-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-2-enoate
CID 10315329
methyl (E)-5-[(3aR,4R,6S,7S,7aS)-4-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-7-hydroxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pent-2-enoate
CID 10531415
ethyl (E,4S,5S)-5-[(4aR,6S,7R,7aS)-2,2-dimethyl-7-triethylsilyloxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]-4,5-bis(methoxymethoxy)pent-2-enoate
CID 10768664

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)-5-triethoxysilylpent-2-enoate?
The IUPAC name of ethyl (E)-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)-5-triethoxysilylpent-2-enoate (CID 134832550) is ethyl (E)-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)-5-triethoxysilylpent-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)-5-triethoxysilylpent-2-enoate?
The canonical SMILES for ethyl (E)-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)-5-triethoxysilylpent-2-enoate is CCOC(=O)/C=C(\CC[Si](OCC)(OCC)OCC)C1OC2OC(C)(C)OC2C2OC(C)(C)OC12.
What is the InChIKey of ethyl (E)-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)-5-triethoxysilylpent-2-enoate?
The InChIKey is CKSRRHSZDXDSBZ-FOCLMDBBSA-N. The full InChI is InChI=1S/C24H42O10Si/c1-9-26-17(25)15-16(13-14-35(27-10-2,28-11-3)29-12-4)18-19-20(32-23(5,6)31-19)21-22(30-18)34-24(7,8)33-21/h15,18-22H,9-14H2,1-8H3/b16-15+.
What are the key properties of ethyl (E)-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)-5-triethoxysilylpent-2-enoate?
ethyl (E)-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)-5-triethoxysilylpent-2-enoate has a molecular weight of 518.68 g/mol, XLogP of 3.31, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)-5-triethoxysilylpent-2-enoate is sourced from PubChem (CID 134832550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).