methyl (E)-3-[(2R,4Z,8R,9R)-4,8-dimethyl-2-[(1E,3E)-2-methyl-4-phenylmethoxybuta-1,3-dienyl]-8-triethylsilyloxy-3,6,7,9-tetrahydro-2H-oxonin-9-yl]prop-2-enoate

C32H48O5Si — CID 11753052

IUPACmethyl (E)-3-[(2R,4Z,8R,9R)-4,8-dimethyl-2-[(1E,3E)-2-methyl-4-phenylmethoxybuta-1,3-dienyl]-8-triethylsilyloxy-3,6,7,9-tetrahydro-2H-oxonin-9-yl]prop-2-enoate
SMILESCC[Si](CC)(CC)O[C@]1(C)CC/C=C(/C)C[C@H](/C=C(C)/C=C/OCc2ccccc2)O[C@@H]1/C=C/C(=O)OC
InChIInChI=1S/C32H48O5Si/c1-8-38(9-2,10-3)37-32(6)21-14-15-26(4)23-29(36-30(32)18-19-31(33)34-7)24-27(5)20-22-35-25-28-16-12-11-13-17-28/h11-13,15-20,22,24,29-30H,8-10,14,21,23,25H2,1-7H3/b19-18+,22-20+,26-15-,27-24+/t29-,30-,32-/m1/s1
InChIKeyHIXKGBNYVDJUFC-MJKNRIAPSA-N
MW540.82 g/mol
LogP8.06
Rot. Bonds12

About methyl (E)-3-[(2R,4Z,8R,9R)-4,8-dimethyl-2-[(1E,3E)-2-methyl-4-phenylmethoxybuta-1,3-dienyl]-8-triethylsilyloxy-3,6,7,9-tetrahydro-2H-oxonin-9-yl]prop-2-enoate

methyl (E)-3-[(2R,4Z,8R,9R)-4,8-dimethyl-2-[(1E,3E)-2-methyl-4-phenylmethoxybuta-1,3-dienyl]-8-triethylsilyloxy-3,6,7,9-tetrahydro-2H-oxonin-9-yl]prop-2-enoate (PubChem CID 11753052) has the molecular formula C32H48O5Si and a molecular weight of 540.82 g/mol. Its IUPAC name is methyl (E)-3-[(2R,4Z,8R,9R)-4,8-dimethyl-2-[(1E,3E)-2-methyl-4-phenylmethoxybuta-1,3-dienyl]-8-triethylsilyloxy-3,6,7,9-tetrahydro-2H-oxonin-9-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2R,4Z,8R,9R)-4,8-dimethyl-2-[(1E,3E)-2-methyl-4-phenylmethoxybuta-1,3-dienyl]-8-triethylsilyloxy-3,6,7,9-tetrahydro-2H-oxonin-9-yl]prop-2-enoate
PubChem CID11753052
Molecular FormulaC32H48O5Si
Molecular Weight540.82 g/mol
Exact Mass540.33
IUPAC Namemethyl (E)-3-[(2R,4Z,8R,9R)-4,8-dimethyl-2-[(1E,3E)-2-methyl-4-phenylmethoxybuta-1,3-dienyl]-8-triethylsilyloxy-3,6,7,9-tetrahydro-2H-oxonin-9-yl]prop-2-enoate
SMILESCC[Si](CC)(CC)O[C@]1(C)CC/C=C(/C)C[C@H](/C=C(C)/C=C/OCc2ccccc2)O[C@@H]1/C=C/C(=O)OC
InChIInChI=1S/C32H48O5Si/c1-8-38(9-2,10-3)37-32(6)21-14-15-26(4)23-29(36-30(32)18-19-31(33)34-7)24-27(5)20-22-35-25-28-16-12-11-13-17-28/h11-13,15-20,22,24,29-30H,8-10,14,21,23,25H2,1-7H3/b19-18+,22-20+,26-15-,27-24+/t29-,30-,32-/m1/s1
InChIKeyHIXKGBNYVDJUFC-MJKNRIAPSA-N
XLogP8.06
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.82
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (E)-3-[(2R,4Z,8R,9R)-4,8-dimethyl-2-[(1E,3E)-2-methyl-4-phenylmethoxybuta-1,3-dienyl]-8-triethylsilyloxy-3,6,7,9-tetrahydro-2H-oxonin-9-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(2R,4Z,8R,9R)-4,8-dimethyl-2-[(1E,3E)-2-methyl-4-phenylmethoxybuta-1,3-dienyl]-8-triethylsilyloxy-3,6,7,9-tetrahydro-2H-oxonin-9-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(2R,4Z,8R,9R)-4,8-dimethyl-2-[(1E,3E)-2-methyl-4-phenylmethoxybuta-1,3-dienyl]-8-triethylsilyloxy-3,6,7,9-tetrahydro-2H-oxonin-9-yl]prop-2-enoate (CID 11753052) is methyl (E)-3-[(2R,4Z,8R,9R)-4,8-dimethyl-2-[(1E,3E)-2-methyl-4-phenylmethoxybuta-1,3-dienyl]-8-triethylsilyloxy-3,6,7,9-tetrahydro-2H-oxonin-9-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2R,4Z,8R,9R)-4,8-dimethyl-2-[(1E,3E)-2-methyl-4-phenylmethoxybuta-1,3-dienyl]-8-triethylsilyloxy-3,6,7,9-tetrahydro-2H-oxonin-9-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2R,4Z,8R,9R)-4,8-dimethyl-2-[(1E,3E)-2-methyl-4-phenylmethoxybuta-1,3-dienyl]-8-triethylsilyloxy-3,6,7,9-tetrahydro-2H-oxonin-9-yl]prop-2-enoate is CC[Si](CC)(CC)O[C@]1(C)CC/C=C(/C)C[C@H](/C=C(C)/C=C/OCc2ccccc2)O[C@@H]1/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-3-[(2R,4Z,8R,9R)-4,8-dimethyl-2-[(1E,3E)-2-methyl-4-phenylmethoxybuta-1,3-dienyl]-8-triethylsilyloxy-3,6,7,9-tetrahydro-2H-oxonin-9-yl]prop-2-enoate?
The InChIKey is HIXKGBNYVDJUFC-MJKNRIAPSA-N. The full InChI is InChI=1S/C32H48O5Si/c1-8-38(9-2,10-3)37-32(6)21-14-15-26(4)23-29(36-30(32)18-19-31(33)34-7)24-27(5)20-22-35-25-28-16-12-11-13-17-28/h11-13,15-20,22,24,29-30H,8-10,14,21,23,25H2,1-7H3/b19-18+,22-20+,26-15-,27-24+/t29-,30-,32-/m1/s1.
What are the key properties of methyl (E)-3-[(2R,4Z,8R,9R)-4,8-dimethyl-2-[(1E,3E)-2-methyl-4-phenylmethoxybuta-1,3-dienyl]-8-triethylsilyloxy-3,6,7,9-tetrahydro-2H-oxonin-9-yl]prop-2-enoate?
methyl (E)-3-[(2R,4Z,8R,9R)-4,8-dimethyl-2-[(1E,3E)-2-methyl-4-phenylmethoxybuta-1,3-dienyl]-8-triethylsilyloxy-3,6,7,9-tetrahydro-2H-oxonin-9-yl]prop-2-enoate has a molecular weight of 540.82 g/mol, XLogP of 8.06, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2R,4Z,8R,9R)-4,8-dimethyl-2-[(1E,3E)-2-methyl-4-phenylmethoxybuta-1,3-dienyl]-8-triethylsilyloxy-3,6,7,9-tetrahydro-2H-oxonin-9-yl]prop-2-enoate is sourced from PubChem (CID 11753052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).