(2E,4E,8R,9R,11S,12S)-3-methyl-7,10-dimethylidene-8,9,11,12-tetrakis(triethylsilyloxy)pentadeca-2,4,14-trienoic acid

C42H82O6Si4 — CID 11714788

IUPAC(2E,4E,8R,9R,11S,12S)-3-methyl-7,10-dimethylidene-8,9,11,12-tetrakis(triethylsilyloxy)pentadeca-2,4,14-trienoic acid
SMILESC=CC[C@H](O[Si](CC)(CC)CC)[C@@H](O[Si](CC)(CC)CC)C(=C)[C@@H](O[Si](CC)(CC)CC)[C@H](O[Si](CC)(CC)CC)C(=C)C/C=C/C(C)=C/C(=O)O
InChIInChI=1S/C42H82O6Si4/c1-17-31-38(45-49(18-2,19-3)20-4)41(47-51(24-8,25-9)26-10)37(16)42(48-52(27-11,28-12)29-13)40(46-50(21-5,22-6)23-7)36(15)33-30-32-35(14)34-39(43)44/h17,30,32,34,38,40-42H,1,15-16,18-29,31,33H2,2-14H3,(H,43,44)/b32-30+,35-34+/t38-,40+,41-,42+/m0/s1
InChIKeyFXCCDIBQZNLRMI-URYUQUHGSA-N
MW795.46 g/mol
LogP13.21
Rot. Bonds31

About (2E,4E,8R,9R,11S,12S)-3-methyl-7,10-dimethylidene-8,9,11,12-tetrakis(triethylsilyloxy)pentadeca-2,4,14-trienoic acid

(2E,4E,8R,9R,11S,12S)-3-methyl-7,10-dimethylidene-8,9,11,12-tetrakis(triethylsilyloxy)pentadeca-2,4,14-trienoic acid (PubChem CID 11714788) has the molecular formula C42H82O6Si4 and a molecular weight of 795.46 g/mol. Its IUPAC name is (2E,4E,8R,9R,11S,12S)-3-methyl-7,10-dimethylidene-8,9,11,12-tetrakis(triethylsilyloxy)pentadeca-2,4,14-trienoic acid.

Molecular Properties

Compound Name(2E,4E,8R,9R,11S,12S)-3-methyl-7,10-dimethylidene-8,9,11,12-tetrakis(triethylsilyloxy)pentadeca-2,4,14-trienoic acid
PubChem CID11714788
Molecular FormulaC42H82O6Si4
Molecular Weight795.46 g/mol
Exact Mass794.52
IUPAC Name(2E,4E,8R,9R,11S,12S)-3-methyl-7,10-dimethylidene-8,9,11,12-tetrakis(triethylsilyloxy)pentadeca-2,4,14-trienoic acid
SMILESC=CC[C@H](O[Si](CC)(CC)CC)[C@@H](O[Si](CC)(CC)CC)C(=C)[C@@H](O[Si](CC)(CC)CC)[C@H](O[Si](CC)(CC)CC)C(=C)C/C=C/C(C)=C/C(=O)O
InChIInChI=1S/C42H82O6Si4/c1-17-31-38(45-49(18-2,19-3)20-4)41(47-51(24-8,25-9)26-10)37(16)42(48-52(27-11,28-12)29-13)40(46-50(21-5,22-6)23-7)36(15)33-30-32-35(14)34-39(43)44/h17,30,32,34,38,40-42H,1,15-16,18-29,31,33H2,2-14H3,(H,43,44)/b32-30+,35-34+/t38-,40+,41-,42+/m0/s1
InChIKeyFXCCDIBQZNLRMI-URYUQUHGSA-N
XLogP13.21
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.46
LogP ≤ 513.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2E,4E,8R,9R,11S,12S)-3-methyl-7,10-dimethylidene-8,9,11,12-tetrakis(triethylsilyloxy)pentadeca-2,4,14-trienoic acid with MolForge

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Related Compounds

(2E,4E)-3-methylnona-2,4-dienoic acid
CID 87750367
3,7,10-trimethylundeca-2,4,9-trienoic acid
CID 54072239
(2Z,4E,6Z)-3,6-dimethylocta-2,4,6-trienedioic acid
CID 134855099
tert-butyl (2E,4R)-4-triethylsilyloxyhepta-2,6-dienoate
CID 135032781
tert-butyl (3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-triethylsilyloxyhept-6-enoate
CID 132542796
2-methylhexa-1,3-diene;prop-2-enoic acid
CID 161153984
(E,5S,6R)-6-methyl-8-phenyl-5-triethylsilyloxyoct-2-enoic acid
CID 101407480
7-ethyl-3,11-dimethyltrideca-2,4-dienoic acid
CID 54310202
(2E,4E)-7-ethyl-3,11-dimethyltrideca-2,4-dienoic acid
CID 21437578
methyl (2Z,4S,5R,6E,8E)-4,6,8,10,10-pentamethyl-5-triethylsilyloxyundeca-2,6,8-trienoate
CID 10524702
5-carboxyoxyocta-1,7-dien-4-yl hydrogen carbonate
CID 118472254
(2Z)-5-methylhexa-2,5-dienoic acid
CID 55299633

Frequently Asked Questions

What is the IUPAC name of (2E,4E,8R,9R,11S,12S)-3-methyl-7,10-dimethylidene-8,9,11,12-tetrakis(triethylsilyloxy)pentadeca-2,4,14-trienoic acid?
The IUPAC name of (2E,4E,8R,9R,11S,12S)-3-methyl-7,10-dimethylidene-8,9,11,12-tetrakis(triethylsilyloxy)pentadeca-2,4,14-trienoic acid (CID 11714788) is (2E,4E,8R,9R,11S,12S)-3-methyl-7,10-dimethylidene-8,9,11,12-tetrakis(triethylsilyloxy)pentadeca-2,4,14-trienoic acid.
What is the SMILES notation for (2E,4E,8R,9R,11S,12S)-3-methyl-7,10-dimethylidene-8,9,11,12-tetrakis(triethylsilyloxy)pentadeca-2,4,14-trienoic acid?
The canonical SMILES for (2E,4E,8R,9R,11S,12S)-3-methyl-7,10-dimethylidene-8,9,11,12-tetrakis(triethylsilyloxy)pentadeca-2,4,14-trienoic acid is C=CC[C@H](O[Si](CC)(CC)CC)[C@@H](O[Si](CC)(CC)CC)C(=C)[C@@H](O[Si](CC)(CC)CC)[C@H](O[Si](CC)(CC)CC)C(=C)C/C=C/C(C)=C/C(=O)O.
What is the InChIKey of (2E,4E,8R,9R,11S,12S)-3-methyl-7,10-dimethylidene-8,9,11,12-tetrakis(triethylsilyloxy)pentadeca-2,4,14-trienoic acid?
The InChIKey is FXCCDIBQZNLRMI-URYUQUHGSA-N. The full InChI is InChI=1S/C42H82O6Si4/c1-17-31-38(45-49(18-2,19-3)20-4)41(47-51(24-8,25-9)26-10)37(16)42(48-52(27-11,28-12)29-13)40(46-50(21-5,22-6)23-7)36(15)33-30-32-35(14)34-39(43)44/h17,30,32,34,38,40-42H,1,15-16,18-29,31,33H2,2-14H3,(H,43,44)/b32-30+,35-34+/t38-,40+,41-,42+/m0/s1.
What are the key properties of (2E,4E,8R,9R,11S,12S)-3-methyl-7,10-dimethylidene-8,9,11,12-tetrakis(triethylsilyloxy)pentadeca-2,4,14-trienoic acid?
(2E,4E,8R,9R,11S,12S)-3-methyl-7,10-dimethylidene-8,9,11,12-tetrakis(triethylsilyloxy)pentadeca-2,4,14-trienoic acid has a molecular weight of 795.46 g/mol, XLogP of 13.21, 31 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,8R,9R,11S,12S)-3-methyl-7,10-dimethylidene-8,9,11,12-tetrakis(triethylsilyloxy)pentadeca-2,4,14-trienoic acid is sourced from PubChem (CID 11714788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).