[(2R)-1-[(1R,3S,9R,11S,13R,19S)-1,19-dimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icos-6-en-7-yl]-3-[(2S,4R,5R)-4-methyl-5-[(2S)-4-phenylmethoxybutan-2-yl]oxolan-2-yl]propan-2-yl]oxy-tri(propan-2-yl)silane

C46H76O7Si — CID 16680951

IUPAC[(2R)-1-[(1R,3S,9R,11S,13R,19S)-1,19-dimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icos-6-en-7-yl]-3-[(2S,4R,5R)-4-methyl-5-[(2S)-4-phenylmethoxybutan-2-yl]oxolan-2-yl]propan-2-yl]oxy-tri(propan-2-yl)silane
SMILESCC(C)[Si](O[C@@H](CC1=CCC[C@@H]2O[C@]3(C)C[C@]4(C)OCCCC[C@H]4O[C@H]3C[C@H]2O1)C[C@@H]1C[C@@H](C)[C@@H]([C@@H](C)CCOCc2ccccc2)O1)(C(C)C)C(C)C
InChIInChI=1S/C46H76O7Si/c1-31(2)54(32(3)4,33(5)6)53-39(27-38-25-35(8)44(50-38)34(7)22-24-47-29-36-17-12-11-13-18-36)26-37-19-16-20-40-41(49-37)28-43-46(10,52-40)30-45(9)42(51-43)21-14-15-23-48-45/h11-13,17-19,31-35,38-44H,14-16,20-30H2,1-10H3/t34-,35+,38-,39-,40-,41+,42+,43-,44+,45-,46+/m0/s1
InChIKeyCIXIEVZMOHLRDK-ILLQGYKZSA-N
MW769.19 g/mol
LogP11.09
Rot. Bonds15

About [(2R)-1-[(1R,3S,9R,11S,13R,19S)-1,19-dimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icos-6-en-7-yl]-3-[(2S,4R,5R)-4-methyl-5-[(2S)-4-phenylmethoxybutan-2-yl]oxolan-2-yl]propan-2-yl]oxy-tri(propan-2-yl)silane

[(2R)-1-[(1R,3S,9R,11S,13R,19S)-1,19-dimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icos-6-en-7-yl]-3-[(2S,4R,5R)-4-methyl-5-[(2S)-4-phenylmethoxybutan-2-yl]oxolan-2-yl]propan-2-yl]oxy-tri(propan-2-yl)silane (PubChem CID 16680951) has the molecular formula C46H76O7Si and a molecular weight of 769.19 g/mol. Its IUPAC name is [(2R)-1-[(1R,3S,9R,11S,13R,19S)-1,19-dimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icos-6-en-7-yl]-3-[(2S,4R,5R)-4-methyl-5-[(2S)-4-phenylmethoxybutan-2-yl]oxolan-2-yl]propan-2-yl]oxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(2R)-1-[(1R,3S,9R,11S,13R,19S)-1,19-dimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icos-6-en-7-yl]-3-[(2S,4R,5R)-4-methyl-5-[(2S)-4-phenylmethoxybutan-2-yl]oxolan-2-yl]propan-2-yl]oxy-tri(propan-2-yl)silane
PubChem CID16680951
Molecular FormulaC46H76O7Si
Molecular Weight769.19 g/mol
Exact Mass768.54
IUPAC Name[(2R)-1-[(1R,3S,9R,11S,13R,19S)-1,19-dimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icos-6-en-7-yl]-3-[(2S,4R,5R)-4-methyl-5-[(2S)-4-phenylmethoxybutan-2-yl]oxolan-2-yl]propan-2-yl]oxy-tri(propan-2-yl)silane
SMILESCC(C)[Si](O[C@@H](CC1=CCC[C@@H]2O[C@]3(C)C[C@]4(C)OCCCC[C@H]4O[C@H]3C[C@H]2O1)C[C@@H]1C[C@@H](C)[C@@H]([C@@H](C)CCOCc2ccccc2)O1)(C(C)C)C(C)C
InChIInChI=1S/C46H76O7Si/c1-31(2)54(32(3)4,33(5)6)53-39(27-38-25-35(8)44(50-38)34(7)22-24-47-29-36-17-12-11-13-18-36)26-37-19-16-20-40-41(49-37)28-43-46(10,52-40)30-45(9)42(51-43)21-14-15-23-48-45/h11-13,17-19,31-35,38-44H,14-16,20-30H2,1-10H3/t34-,35+,38-,39-,40-,41+,42+,43-,44+,45-,46+/m0/s1
InChIKeyCIXIEVZMOHLRDK-ILLQGYKZSA-N
XLogP11.09
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.19
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R)-1-[(1R,3S,9R,11S,13R,19S)-1,19-dimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icos-6-en-7-yl]-3-[(2S,4R,5R)-4-methyl-5-[(2S)-4-phenylmethoxybutan-2-yl]oxolan-2-yl]propan-2-yl]oxy-tri(propan-2-yl)silane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(1R,3S,9R,11S,13R,19S)-1,19-dimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icos-6-en-7-yl]-3-[(2S,4R,5R)-4-methyl-5-[(2S)-4-phenylmethoxybutan-2-yl]oxolan-2-yl]propan-2-yl]oxy-tri(propan-2-yl)silane?
The IUPAC name of [(2R)-1-[(1R,3S,9R,11S,13R,19S)-1,19-dimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icos-6-en-7-yl]-3-[(2S,4R,5R)-4-methyl-5-[(2S)-4-phenylmethoxybutan-2-yl]oxolan-2-yl]propan-2-yl]oxy-tri(propan-2-yl)silane (CID 16680951) is [(2R)-1-[(1R,3S,9R,11S,13R,19S)-1,19-dimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icos-6-en-7-yl]-3-[(2S,4R,5R)-4-methyl-5-[(2S)-4-phenylmethoxybutan-2-yl]oxolan-2-yl]propan-2-yl]oxy-tri(propan-2-yl)silane.
What is the SMILES notation for [(2R)-1-[(1R,3S,9R,11S,13R,19S)-1,19-dimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icos-6-en-7-yl]-3-[(2S,4R,5R)-4-methyl-5-[(2S)-4-phenylmethoxybutan-2-yl]oxolan-2-yl]propan-2-yl]oxy-tri(propan-2-yl)silane?
The canonical SMILES for [(2R)-1-[(1R,3S,9R,11S,13R,19S)-1,19-dimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icos-6-en-7-yl]-3-[(2S,4R,5R)-4-methyl-5-[(2S)-4-phenylmethoxybutan-2-yl]oxolan-2-yl]propan-2-yl]oxy-tri(propan-2-yl)silane is CC(C)[Si](O[C@@H](CC1=CCC[C@@H]2O[C@]3(C)C[C@]4(C)OCCCC[C@H]4O[C@H]3C[C@H]2O1)C[C@@H]1C[C@@H](C)[C@@H]([C@@H](C)CCOCc2ccccc2)O1)(C(C)C)C(C)C.
What is the InChIKey of [(2R)-1-[(1R,3S,9R,11S,13R,19S)-1,19-dimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icos-6-en-7-yl]-3-[(2S,4R,5R)-4-methyl-5-[(2S)-4-phenylmethoxybutan-2-yl]oxolan-2-yl]propan-2-yl]oxy-tri(propan-2-yl)silane?
The InChIKey is CIXIEVZMOHLRDK-ILLQGYKZSA-N. The full InChI is InChI=1S/C46H76O7Si/c1-31(2)54(32(3)4,33(5)6)53-39(27-38-25-35(8)44(50-38)34(7)22-24-47-29-36-17-12-11-13-18-36)26-37-19-16-20-40-41(49-37)28-43-46(10,52-40)30-45(9)42(51-43)21-14-15-23-48-45/h11-13,17-19,31-35,38-44H,14-16,20-30H2,1-10H3/t34-,35+,38-,39-,40-,41+,42+,43-,44+,45-,46+/m0/s1.
What are the key properties of [(2R)-1-[(1R,3S,9R,11S,13R,19S)-1,19-dimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icos-6-en-7-yl]-3-[(2S,4R,5R)-4-methyl-5-[(2S)-4-phenylmethoxybutan-2-yl]oxolan-2-yl]propan-2-yl]oxy-tri(propan-2-yl)silane?
[(2R)-1-[(1R,3S,9R,11S,13R,19S)-1,19-dimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icos-6-en-7-yl]-3-[(2S,4R,5R)-4-methyl-5-[(2S)-4-phenylmethoxybutan-2-yl]oxolan-2-yl]propan-2-yl]oxy-tri(propan-2-yl)silane has a molecular weight of 769.19 g/mol, XLogP of 11.09, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(1R,3S,9R,11S,13R,19S)-1,19-dimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icos-6-en-7-yl]-3-[(2S,4R,5R)-4-methyl-5-[(2S)-4-phenylmethoxybutan-2-yl]oxolan-2-yl]propan-2-yl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 16680951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).