[(1S,4S,5S,9R,10R,11R,12R,13R,15R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-3,10,14,14,17-pentamethyl-7,18-dioxo-6,8-dioxapentacyclo[10.5.1.01,5.05,9.013,15]octadec-2-en-4-yl] acetate

C29H44O7Si — CID 134948327

IUPAC[(1S,4S,5S,9R,10R,11R,12R,13R,15R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-3,10,14,14,17-pentamethyl-7,18-dioxo-6,8-dioxapentacyclo[10.5.1.01,5.05,9.013,15]octadec-2-en-4-yl] acetate
SMILESCC(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]4OC(=O)O[C@@]412)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C29H44O7Si/c1-14-13-28-15(2)12-18-20(27(18,8)9)19(22(28)31)21(36-37(10,11)26(5,6)7)16(3)24-29(28,35-25(32)34-24)23(14)33-17(4)30/h13,15-16,18-21,23-24H,12H2,1-11H3/t15-,16+,18-,19-,20-,21-,23+,24-,28+,29-/m1/s1
InChIKeyVXEREERZSOGYHJ-YXHGTYRYSA-N
MW532.75 g/mol
LogP5.68
Rot. Bonds3

About [(1S,4S,5S,9R,10R,11R,12R,13R,15R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-3,10,14,14,17-pentamethyl-7,18-dioxo-6,8-dioxapentacyclo[10.5.1.01,5.05,9.013,15]octadec-2-en-4-yl] acetate

[(1S,4S,5S,9R,10R,11R,12R,13R,15R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-3,10,14,14,17-pentamethyl-7,18-dioxo-6,8-dioxapentacyclo[10.5.1.01,5.05,9.013,15]octadec-2-en-4-yl] acetate (PubChem CID 134948327) has the molecular formula C29H44O7Si and a molecular weight of 532.75 g/mol. Its IUPAC name is [(1S,4S,5S,9R,10R,11R,12R,13R,15R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-3,10,14,14,17-pentamethyl-7,18-dioxo-6,8-dioxapentacyclo[10.5.1.01,5.05,9.013,15]octadec-2-en-4-yl] acetate.

Molecular Properties

Compound Name[(1S,4S,5S,9R,10R,11R,12R,13R,15R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-3,10,14,14,17-pentamethyl-7,18-dioxo-6,8-dioxapentacyclo[10.5.1.01,5.05,9.013,15]octadec-2-en-4-yl] acetate
PubChem CID134948327
Molecular FormulaC29H44O7Si
Molecular Weight532.75 g/mol
Exact Mass532.29
IUPAC Name[(1S,4S,5S,9R,10R,11R,12R,13R,15R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-3,10,14,14,17-pentamethyl-7,18-dioxo-6,8-dioxapentacyclo[10.5.1.01,5.05,9.013,15]octadec-2-en-4-yl] acetate
SMILESCC(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]4OC(=O)O[C@@]412)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C29H44O7Si/c1-14-13-28-15(2)12-18-20(27(18,8)9)19(22(28)31)21(36-37(10,11)26(5,6)7)16(3)24-29(28,35-25(32)34-24)23(14)33-17(4)30/h13,15-16,18-21,23-24H,12H2,1-11H3/t15-,16+,18-,19-,20-,21-,23+,24-,28+,29-/m1/s1
InChIKeyVXEREERZSOGYHJ-YXHGTYRYSA-N
XLogP5.68
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.75
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,4S,5S,9R,10R,11R,12R,13R,15R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-3,10,14,14,17-pentamethyl-7,18-dioxo-6,8-dioxapentacyclo[10.5.1.01,5.05,9.013,15]octadec-2-en-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S,9R,10R,11R,12R,13R,15R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-3,10,14,14,17-pentamethyl-7,18-dioxo-6,8-dioxapentacyclo[10.5.1.01,5.05,9.013,15]octadec-2-en-4-yl] acetate?
The IUPAC name of [(1S,4S,5S,9R,10R,11R,12R,13R,15R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-3,10,14,14,17-pentamethyl-7,18-dioxo-6,8-dioxapentacyclo[10.5.1.01,5.05,9.013,15]octadec-2-en-4-yl] acetate (CID 134948327) is [(1S,4S,5S,9R,10R,11R,12R,13R,15R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-3,10,14,14,17-pentamethyl-7,18-dioxo-6,8-dioxapentacyclo[10.5.1.01,5.05,9.013,15]octadec-2-en-4-yl] acetate.
What is the SMILES notation for [(1S,4S,5S,9R,10R,11R,12R,13R,15R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-3,10,14,14,17-pentamethyl-7,18-dioxo-6,8-dioxapentacyclo[10.5.1.01,5.05,9.013,15]octadec-2-en-4-yl] acetate?
The canonical SMILES for [(1S,4S,5S,9R,10R,11R,12R,13R,15R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-3,10,14,14,17-pentamethyl-7,18-dioxo-6,8-dioxapentacyclo[10.5.1.01,5.05,9.013,15]octadec-2-en-4-yl] acetate is CC(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]4OC(=O)O[C@@]412)[C@H]1[C@@H](C[C@H]3C)C1(C)C.
What is the InChIKey of [(1S,4S,5S,9R,10R,11R,12R,13R,15R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-3,10,14,14,17-pentamethyl-7,18-dioxo-6,8-dioxapentacyclo[10.5.1.01,5.05,9.013,15]octadec-2-en-4-yl] acetate?
The InChIKey is VXEREERZSOGYHJ-YXHGTYRYSA-N. The full InChI is InChI=1S/C29H44O7Si/c1-14-13-28-15(2)12-18-20(27(18,8)9)19(22(28)31)21(36-37(10,11)26(5,6)7)16(3)24-29(28,35-25(32)34-24)23(14)33-17(4)30/h13,15-16,18-21,23-24H,12H2,1-11H3/t15-,16+,18-,19-,20-,21-,23+,24-,28+,29-/m1/s1.
What are the key properties of [(1S,4S,5S,9R,10R,11R,12R,13R,15R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-3,10,14,14,17-pentamethyl-7,18-dioxo-6,8-dioxapentacyclo[10.5.1.01,5.05,9.013,15]octadec-2-en-4-yl] acetate?
[(1S,4S,5S,9R,10R,11R,12R,13R,15R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-3,10,14,14,17-pentamethyl-7,18-dioxo-6,8-dioxapentacyclo[10.5.1.01,5.05,9.013,15]octadec-2-en-4-yl] acetate has a molecular weight of 532.75 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5S,9R,10R,11R,12R,13R,15R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-3,10,14,14,17-pentamethyl-7,18-dioxo-6,8-dioxapentacyclo[10.5.1.01,5.05,9.013,15]octadec-2-en-4-yl] acetate is sourced from PubChem (CID 134948327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).