methyl (1E,5R,9S,10S,12R,13R)-5,9-dimethyl-3-oxo-12-propan-2-yl-10,13-bis(trimethylsilyloxy)cyclotetradecene-1-carboxylate

C27H52O5Si2 — CID 11375710

IUPACmethyl (1E,5R,9S,10S,12R,13R)-5,9-dimethyl-3-oxo-12-propan-2-yl-10,13-bis(trimethylsilyloxy)cyclotetradecene-1-carboxylate
SMILESCOC(=O)/C1=C/C(=O)C[C@H](C)CCC[C@H](C)[C@@H](O[Si](C)(C)C)C[C@H](C(C)C)[C@H](O[Si](C)(C)C)C1
InChIInChI=1S/C27H52O5Si2/c1-19(2)24-18-25(31-33(6,7)8)21(4)14-12-13-20(3)15-23(28)16-22(27(29)30-5)17-26(24)32-34(9,10)11/h16,19-21,24-26H,12-15,17-18H2,1-11H3/b22-16+/t20-,21+,24-,25+,26-/m1/s1
InChIKeyJSSMLDWPXQWPMH-QUPIHMBASA-N
MW512.88 g/mol
LogP6.99
Rot. Bonds6

About methyl (1E,5R,9S,10S,12R,13R)-5,9-dimethyl-3-oxo-12-propan-2-yl-10,13-bis(trimethylsilyloxy)cyclotetradecene-1-carboxylate

methyl (1E,5R,9S,10S,12R,13R)-5,9-dimethyl-3-oxo-12-propan-2-yl-10,13-bis(trimethylsilyloxy)cyclotetradecene-1-carboxylate (PubChem CID 11375710) has the molecular formula C27H52O5Si2 and a molecular weight of 512.88 g/mol. Its IUPAC name is methyl (1E,5R,9S,10S,12R,13R)-5,9-dimethyl-3-oxo-12-propan-2-yl-10,13-bis(trimethylsilyloxy)cyclotetradecene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1E,5R,9S,10S,12R,13R)-5,9-dimethyl-3-oxo-12-propan-2-yl-10,13-bis(trimethylsilyloxy)cyclotetradecene-1-carboxylate
PubChem CID11375710
Molecular FormulaC27H52O5Si2
Molecular Weight512.88 g/mol
Exact Mass512.34
IUPAC Namemethyl (1E,5R,9S,10S,12R,13R)-5,9-dimethyl-3-oxo-12-propan-2-yl-10,13-bis(trimethylsilyloxy)cyclotetradecene-1-carboxylate
SMILESCOC(=O)/C1=C/C(=O)C[C@H](C)CCC[C@H](C)[C@@H](O[Si](C)(C)C)C[C@H](C(C)C)[C@H](O[Si](C)(C)C)C1
InChIInChI=1S/C27H52O5Si2/c1-19(2)24-18-25(31-33(6,7)8)21(4)14-12-13-20(3)15-23(28)16-22(27(29)30-5)17-26(24)32-34(9,10)11/h16,19-21,24-26H,12-15,17-18H2,1-11H3/b22-16+/t20-,21+,24-,25+,26-/m1/s1
InChIKeyJSSMLDWPXQWPMH-QUPIHMBASA-N
XLogP6.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.88
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1E,5R,9S,10S,12R,13R)-5,9-dimethyl-3-oxo-12-propan-2-yl-10,13-bis(trimethylsilyloxy)cyclotetradecene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1E,5R,9S,10S,12R,13R)-5,9-dimethyl-3-oxo-12-propan-2-yl-10,13-bis(trimethylsilyloxy)cyclotetradecene-1-carboxylate?
The IUPAC name of methyl (1E,5R,9S,10S,12R,13R)-5,9-dimethyl-3-oxo-12-propan-2-yl-10,13-bis(trimethylsilyloxy)cyclotetradecene-1-carboxylate (CID 11375710) is methyl (1E,5R,9S,10S,12R,13R)-5,9-dimethyl-3-oxo-12-propan-2-yl-10,13-bis(trimethylsilyloxy)cyclotetradecene-1-carboxylate.
What is the SMILES notation for methyl (1E,5R,9S,10S,12R,13R)-5,9-dimethyl-3-oxo-12-propan-2-yl-10,13-bis(trimethylsilyloxy)cyclotetradecene-1-carboxylate?
The canonical SMILES for methyl (1E,5R,9S,10S,12R,13R)-5,9-dimethyl-3-oxo-12-propan-2-yl-10,13-bis(trimethylsilyloxy)cyclotetradecene-1-carboxylate is COC(=O)/C1=C/C(=O)C[C@H](C)CCC[C@H](C)[C@@H](O[Si](C)(C)C)C[C@H](C(C)C)[C@H](O[Si](C)(C)C)C1.
What is the InChIKey of methyl (1E,5R,9S,10S,12R,13R)-5,9-dimethyl-3-oxo-12-propan-2-yl-10,13-bis(trimethylsilyloxy)cyclotetradecene-1-carboxylate?
The InChIKey is JSSMLDWPXQWPMH-QUPIHMBASA-N. The full InChI is InChI=1S/C27H52O5Si2/c1-19(2)24-18-25(31-33(6,7)8)21(4)14-12-13-20(3)15-23(28)16-22(27(29)30-5)17-26(24)32-34(9,10)11/h16,19-21,24-26H,12-15,17-18H2,1-11H3/b22-16+/t20-,21+,24-,25+,26-/m1/s1.
What are the key properties of methyl (1E,5R,9S,10S,12R,13R)-5,9-dimethyl-3-oxo-12-propan-2-yl-10,13-bis(trimethylsilyloxy)cyclotetradecene-1-carboxylate?
methyl (1E,5R,9S,10S,12R,13R)-5,9-dimethyl-3-oxo-12-propan-2-yl-10,13-bis(trimethylsilyloxy)cyclotetradecene-1-carboxylate has a molecular weight of 512.88 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1E,5R,9S,10S,12R,13R)-5,9-dimethyl-3-oxo-12-propan-2-yl-10,13-bis(trimethylsilyloxy)cyclotetradecene-1-carboxylate is sourced from PubChem (CID 11375710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).