2-[(1R,2S,3R,4R,7R,8R,10E,14R)-4-hydroxy-6,14-dimethyl-14-triethylsilyloxy-10-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-3-yl]propan-2-yl acetate

C37H68O6Si2 — CID 11657594

IUPAC2-[(1R,2S,3R,4R,7R,8R,10E,14R)-4-hydroxy-6,14-dimethyl-14-triethylsilyloxy-10-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-3-yl]propan-2-yl acetate
SMILESCC[Si](CC)(CC)O[C@]1(C)CC/C=C(/CO[Si](C(C)C)(C(C)C)C(C)C)C[C@H]2O[C@@H]1[C@H]1[C@@H]2C(C)=C[C@@H](O)[C@@H]1C(C)(C)OC(C)=O
InChIInChI=1S/C37H68O6Si2/c1-15-44(16-2,17-3)43-37(14)20-18-19-29(23-40-45(24(4)5,25(6)7)26(8)9)22-31-32-27(10)21-30(39)34(33(32)35(37)41-31)36(12,13)42-28(11)38/h19,21,24-26,30-35,39H,15-18,20,22-23H2,1-14H3/b29-19+/t30-,31-,32-,33+,34+,35-,37-/m1/s1
InChIKeyVMEMBJALOVSRHG-YBFOFPRQSA-N
MW665.12 g/mol
LogP9.35
Rot. Bonds13

About 2-[(1R,2S,3R,4R,7R,8R,10E,14R)-4-hydroxy-6,14-dimethyl-14-triethylsilyloxy-10-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-3-yl]propan-2-yl acetate

2-[(1R,2S,3R,4R,7R,8R,10E,14R)-4-hydroxy-6,14-dimethyl-14-triethylsilyloxy-10-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-3-yl]propan-2-yl acetate (PubChem CID 11657594) has the molecular formula C37H68O6Si2 and a molecular weight of 665.12 g/mol. Its IUPAC name is 2-[(1R,2S,3R,4R,7R,8R,10E,14R)-4-hydroxy-6,14-dimethyl-14-triethylsilyloxy-10-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-3-yl]propan-2-yl acetate.

Molecular Properties

Compound Name2-[(1R,2S,3R,4R,7R,8R,10E,14R)-4-hydroxy-6,14-dimethyl-14-triethylsilyloxy-10-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-3-yl]propan-2-yl acetate
PubChem CID11657594
Molecular FormulaC37H68O6Si2
Molecular Weight665.12 g/mol
Exact Mass664.46
IUPAC Name2-[(1R,2S,3R,4R,7R,8R,10E,14R)-4-hydroxy-6,14-dimethyl-14-triethylsilyloxy-10-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-3-yl]propan-2-yl acetate
SMILESCC[Si](CC)(CC)O[C@]1(C)CC/C=C(/CO[Si](C(C)C)(C(C)C)C(C)C)C[C@H]2O[C@@H]1[C@H]1[C@@H]2C(C)=C[C@@H](O)[C@@H]1C(C)(C)OC(C)=O
InChIInChI=1S/C37H68O6Si2/c1-15-44(16-2,17-3)43-37(14)20-18-19-29(23-40-45(24(4)5,25(6)7)26(8)9)22-31-32-27(10)21-30(39)34(33(32)35(37)41-31)36(12,13)42-28(11)38/h19,21,24-26,30-35,39H,15-18,20,22-23H2,1-14H3/b29-19+/t30-,31-,32-,33+,34+,35-,37-/m1/s1
InChIKeyVMEMBJALOVSRHG-YBFOFPRQSA-N
XLogP9.35
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.12
LogP ≤ 59.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(1R,2S,3R,4R,7R,8R,10E,14R)-4-hydroxy-6,14-dimethyl-14-triethylsilyloxy-10-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-3-yl]propan-2-yl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,3R,4R,7R,8R,10E,14R)-4-hydroxy-6,14-dimethyl-14-triethylsilyloxy-10-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-3-yl]propan-2-yl acetate?
The IUPAC name of 2-[(1R,2S,3R,4R,7R,8R,10E,14R)-4-hydroxy-6,14-dimethyl-14-triethylsilyloxy-10-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-3-yl]propan-2-yl acetate (CID 11657594) is 2-[(1R,2S,3R,4R,7R,8R,10E,14R)-4-hydroxy-6,14-dimethyl-14-triethylsilyloxy-10-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-3-yl]propan-2-yl acetate.
What is the SMILES notation for 2-[(1R,2S,3R,4R,7R,8R,10E,14R)-4-hydroxy-6,14-dimethyl-14-triethylsilyloxy-10-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-3-yl]propan-2-yl acetate?
The canonical SMILES for 2-[(1R,2S,3R,4R,7R,8R,10E,14R)-4-hydroxy-6,14-dimethyl-14-triethylsilyloxy-10-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-3-yl]propan-2-yl acetate is CC[Si](CC)(CC)O[C@]1(C)CC/C=C(/CO[Si](C(C)C)(C(C)C)C(C)C)C[C@H]2O[C@@H]1[C@H]1[C@@H]2C(C)=C[C@@H](O)[C@@H]1C(C)(C)OC(C)=O.
What is the InChIKey of 2-[(1R,2S,3R,4R,7R,8R,10E,14R)-4-hydroxy-6,14-dimethyl-14-triethylsilyloxy-10-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-3-yl]propan-2-yl acetate?
The InChIKey is VMEMBJALOVSRHG-YBFOFPRQSA-N. The full InChI is InChI=1S/C37H68O6Si2/c1-15-44(16-2,17-3)43-37(14)20-18-19-29(23-40-45(24(4)5,25(6)7)26(8)9)22-31-32-27(10)21-30(39)34(33(32)35(37)41-31)36(12,13)42-28(11)38/h19,21,24-26,30-35,39H,15-18,20,22-23H2,1-14H3/b29-19+/t30-,31-,32-,33+,34+,35-,37-/m1/s1.
What are the key properties of 2-[(1R,2S,3R,4R,7R,8R,10E,14R)-4-hydroxy-6,14-dimethyl-14-triethylsilyloxy-10-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-3-yl]propan-2-yl acetate?
2-[(1R,2S,3R,4R,7R,8R,10E,14R)-4-hydroxy-6,14-dimethyl-14-triethylsilyloxy-10-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-3-yl]propan-2-yl acetate has a molecular weight of 665.12 g/mol, XLogP of 9.35, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,3R,4R,7R,8R,10E,14R)-4-hydroxy-6,14-dimethyl-14-triethylsilyloxy-10-[tri(propan-2-yl)silyloxymethyl]-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-3-yl]propan-2-yl acetate is sourced from PubChem (CID 11657594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).