[(1R,2E,4S,6E,9E,11R)-11-hydroxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxo-7-(triethylsilylmethyl)cycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate

C31H50O4Si — CID 137632706

IUPAC[(1R,2E,4S,6E,9E,11R)-11-hydroxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxo-7-(triethylsilylmethyl)cycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate
SMILESCC[Si](CC)(CC)C/C/1=C/C[C@](/C=C/[C@H]([C@](/C=C/C1=O)(C)O)OC(=O)C=C(C)C)(C)CCC=C(C)C
InChIInChI=1S/C31H50O4Si/c1-10-36(11-2,12-3)23-26-15-19-30(8,18-13-14-24(4)5)20-17-28(35-29(33)22-25(6)7)31(9,34)21-16-27(26)32/h14-17,20-22,28,34H,10-13,18-19,23H2,1-9H3/b20-17+,21-16+,26-15-/t28-,30+,31-/m1/s1
InChIKeyUSLHHYNFYOIGEJ-VPZADFMBSA-N
MW514.80 g/mol
LogP—
Rot. Bonds11

About [(1R,2E,4S,6E,9E,11R)-11-hydroxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxo-7-(triethylsilylmethyl)cycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate

[(1R,2E,4S,6E,9E,11R)-11-hydroxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxo-7-(triethylsilylmethyl)cycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate (PubChem CID 137632706) has the molecular formula C31H50O4Si and a molecular weight of 514.80 g/mol. Its IUPAC name is [(1R,2E,4S,6E,9E,11R)-11-hydroxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxo-7-(triethylsilylmethyl)cycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,2E,4S,6E,9E,11R)-11-hydroxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxo-7-(triethylsilylmethyl)cycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate
PubChem CID137632706
Molecular FormulaC31H50O4Si
Molecular Weight514.80 g/mol
Exact Mass514.35
IUPAC Name[(1R,2E,4S,6E,9E,11R)-11-hydroxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxo-7-(triethylsilylmethyl)cycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate
SMILESCC[Si](CC)(CC)C/C/1=C/C[C@](/C=C/[C@H]([C@](/C=C/C1=O)(C)O)OC(=O)C=C(C)C)(C)CCC=C(C)C
InChIInChI=1S/C31H50O4Si/c1-10-36(11-2,12-3)23-26-15-19-30(8,18-13-14-24(4)5)20-17-28(35-29(33)22-25(6)7)31(9,34)21-16-27(26)32/h14-17,20-22,28,34H,10-13,18-19,23H2,1-9H3/b20-17+,21-16+,26-15-/t28-,30+,31-/m1/s1
InChIKeyUSLHHYNFYOIGEJ-VPZADFMBSA-N
XLogP—
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity903

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2E,4S,6E,9E,11R)-11-hydroxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxo-7-(triethylsilylmethyl)cycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate?
The IUPAC name of [(1R,2E,4S,6E,9E,11R)-11-hydroxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxo-7-(triethylsilylmethyl)cycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate (CID 137632706) is [(1R,2E,4S,6E,9E,11R)-11-hydroxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxo-7-(triethylsilylmethyl)cycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [(1R,2E,4S,6E,9E,11R)-11-hydroxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxo-7-(triethylsilylmethyl)cycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate?
The canonical SMILES for [(1R,2E,4S,6E,9E,11R)-11-hydroxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxo-7-(triethylsilylmethyl)cycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate is CC[Si](CC)(CC)C/C/1=C/C[C@](/C=C/[C@H]([C@](/C=C/C1=O)(C)O)OC(=O)C=C(C)C)(C)CCC=C(C)C.
What is the InChIKey of [(1R,2E,4S,6E,9E,11R)-11-hydroxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxo-7-(triethylsilylmethyl)cycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate?
The InChIKey is USLHHYNFYOIGEJ-VPZADFMBSA-N. The full InChI is InChI=1S/C31H50O4Si/c1-10-36(11-2,12-3)23-26-15-19-30(8,18-13-14-24(4)5)20-17-28(35-29(33)22-25(6)7)31(9,34)21-16-27(26)32/h14-17,20-22,28,34H,10-13,18-19,23H2,1-9H3/b20-17+,21-16+,26-15-/t28-,30+,31-/m1/s1.
What are the key properties of [(1R,2E,4S,6E,9E,11R)-11-hydroxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxo-7-(triethylsilylmethyl)cycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate?
[(1R,2E,4S,6E,9E,11R)-11-hydroxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxo-7-(triethylsilylmethyl)cycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate has a molecular weight of 514.80 g/mol, XLogP of not available, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2E,4S,6E,9E,11R)-11-hydroxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxo-7-(triethylsilylmethyl)cycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 137632706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).