ethyl (3R)-3-[(2E,6E)-9-[(3R)-3-ethenyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl]-3-methyl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate

C30H50O3Si — CID 138969011

IUPACethyl (3R)-3-[(2E,6E)-9-[(3R)-3-ethenyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl]-3-methyl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate
SMILESC=C[C@@]1(C)OC1CC/C(C)=C/CC/C(C)=C/C[C@@]1(C)CCCC(C(=O)OCC)=C1C[Si](C)(C)C
InChIInChI=1S/C30H50O3Si/c1-10-30(6)27(33-30)18-17-23(3)14-12-15-24(4)19-21-29(5)20-13-16-25(28(31)32-11-2)26(29)22-34(7,8)9/h10,14,19,27H,1,11-13,15-18,20-22H2,2-9H3/b23-14+,24-19+/t27?,29-,30-/m1/s1
InChIKeyQHRCFWQPSKRTRI-LSJWNCNNSA-N
MW486.81 g/mol
LogP8.56
Rot. Bonds13

About ethyl (3R)-3-[(2E,6E)-9-[(3R)-3-ethenyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl]-3-methyl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate

ethyl (3R)-3-[(2E,6E)-9-[(3R)-3-ethenyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl]-3-methyl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate (PubChem CID 138969011) has the molecular formula C30H50O3Si and a molecular weight of 486.81 g/mol. Its IUPAC name is ethyl (3R)-3-[(2E,6E)-9-[(3R)-3-ethenyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl]-3-methyl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3-[(2E,6E)-9-[(3R)-3-ethenyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl]-3-methyl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate
PubChem CID138969011
Molecular FormulaC30H50O3Si
Molecular Weight486.81 g/mol
Exact Mass486.35
IUPAC Nameethyl (3R)-3-[(2E,6E)-9-[(3R)-3-ethenyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl]-3-methyl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate
SMILESC=C[C@@]1(C)OC1CC/C(C)=C/CC/C(C)=C/C[C@@]1(C)CCCC(C(=O)OCC)=C1C[Si](C)(C)C
InChIInChI=1S/C30H50O3Si/c1-10-30(6)27(33-30)18-17-23(3)14-12-15-24(4)19-21-29(5)20-13-16-25(28(31)32-11-2)26(29)22-34(7,8)9/h10,14,19,27H,1,11-13,15-18,20-22H2,2-9H3/b23-14+,24-19+/t27?,29-,30-/m1/s1
InChIKeyQHRCFWQPSKRTRI-LSJWNCNNSA-N
XLogP8.56
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.81
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethyl (3R)-3-[(2E,6E)-9-[(3R)-3-ethenyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl]-3-methyl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate with MolForge

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Related Compounds

methyl 2-[(1R,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate
CID 101050724
ethyl (3R)-3-[(E)-5-[(3S)-3-ethenyl-3-methyloxiran-2-yl]-3-methylpent-2-enyl]-3-methyl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate
CID 132599577
methyl 2-[(1S,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate
CID 134983704
Ethyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-3-(2,6,6-trimethylcyclohexen-1-yl)cyclobutylidene]acetate
CID 15941190
(9E)-7-methyl-12-[6-methyl-7-[3-(2-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one
CID 88058308
7-Methyl-12-[6-methyl-7-[3-(2-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one
CID 91501812
(9E)-11,11-dimethyl-12-[(2E,4E)-6-methyl-7-(3-pentan-2-yloxiran-2-yl)hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one
CID 140516484
(9E)-7,7,11-trimethyl-12-[(2E,4E)-6-methyl-7-(3-pentan-2-yloxiran-2-yl)hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one
CID 140516486
methyl 2,2-dimethyl-8-[3-[(E)-3-oxooct-1-enyl]oxiran-2-yl]octanoate
CID 156679835
[(2S,3S,4E,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-(2-methoxy-2-oxoethylidene)-2-methyl-6-prop-2-enyloxan-3-yl] propanoate;methane;methyl octanoate;prop-1-ene
CID 158469901
[(Z,1R,3R)-3,4-dimethyl-1-(6-oxocyclohexen-1-yl)-6-trimethylsilylhex-4-enyl] acetate
CID 10860664
Ethyl 4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbicyclo[4.2.0]octa-1,6-diene-7-carboxylate
CID 11681579

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[(2E,6E)-9-[(3R)-3-ethenyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl]-3-methyl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate?
The IUPAC name of ethyl (3R)-3-[(2E,6E)-9-[(3R)-3-ethenyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl]-3-methyl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate (CID 138969011) is ethyl (3R)-3-[(2E,6E)-9-[(3R)-3-ethenyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl]-3-methyl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (3R)-3-[(2E,6E)-9-[(3R)-3-ethenyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl]-3-methyl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate?
The canonical SMILES for ethyl (3R)-3-[(2E,6E)-9-[(3R)-3-ethenyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl]-3-methyl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate is C=C[C@@]1(C)OC1CC/C(C)=C/CC/C(C)=C/C[C@@]1(C)CCCC(C(=O)OCC)=C1C[Si](C)(C)C.
What is the InChIKey of ethyl (3R)-3-[(2E,6E)-9-[(3R)-3-ethenyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl]-3-methyl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate?
The InChIKey is QHRCFWQPSKRTRI-LSJWNCNNSA-N. The full InChI is InChI=1S/C30H50O3Si/c1-10-30(6)27(33-30)18-17-23(3)14-12-15-24(4)19-21-29(5)20-13-16-25(28(31)32-11-2)26(29)22-34(7,8)9/h10,14,19,27H,1,11-13,15-18,20-22H2,2-9H3/b23-14+,24-19+/t27?,29-,30-/m1/s1.
What are the key properties of ethyl (3R)-3-[(2E,6E)-9-[(3R)-3-ethenyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl]-3-methyl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate?
ethyl (3R)-3-[(2E,6E)-9-[(3R)-3-ethenyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl]-3-methyl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate has a molecular weight of 486.81 g/mol, XLogP of 8.56, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[(2E,6E)-9-[(3R)-3-ethenyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl]-3-methyl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate is sourced from PubChem (CID 138969011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).