3-[(1S,4S,5S,12R)-9-[tert-butyl(dimethyl)silyl]oxy-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-5-yl]but-2-enal

C30H44O6Si — CID 91615473

IUPAC3-[(1S,4S,5S,12R)-9-[tert-butyl(dimethyl)silyl]oxy-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-5-yl]but-2-enal
SMILESCC(=CC=O)[C@H]1OC(=O)CC(O[Si](C)(C)C(C)(C)C)CC[C@@]2(C)OC(c3ccccc3)O[C@H]2C=C[C@@H]1C
InChIInChI=1S/C30H44O6Si/c1-21-14-15-25-30(6,35-28(33-25)23-12-10-9-11-13-23)18-16-24(36-37(7,8)29(3,4)5)20-26(32)34-27(21)22(2)17-19-31/h9-15,17,19,21,24-25,27-28H,16,18,20H2,1-8H3/t21-,24?,25-,27-,28?,30+/m0/s1
InChIKeyQMTDQADXJSWZEQ-NAHDCQGMSA-N
MW528.76 g/mol
LogP6.68
Rot. Bonds5

About 3-[(1S,4S,5S,12R)-9-[tert-butyl(dimethyl)silyl]oxy-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-5-yl]but-2-enal

3-[(1S,4S,5S,12R)-9-[tert-butyl(dimethyl)silyl]oxy-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-5-yl]but-2-enal (PubChem CID 91615473) has the molecular formula C30H44O6Si and a molecular weight of 528.76 g/mol. Its IUPAC name is 3-[(1S,4S,5S,12R)-9-[tert-butyl(dimethyl)silyl]oxy-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-5-yl]but-2-enal.

Molecular Properties

Compound Name3-[(1S,4S,5S,12R)-9-[tert-butyl(dimethyl)silyl]oxy-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-5-yl]but-2-enal
PubChem CID91615473
Molecular FormulaC30H44O6Si
Molecular Weight528.76 g/mol
Exact Mass528.29
IUPAC Name3-[(1S,4S,5S,12R)-9-[tert-butyl(dimethyl)silyl]oxy-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-5-yl]but-2-enal
SMILESCC(=CC=O)[C@H]1OC(=O)CC(O[Si](C)(C)C(C)(C)C)CC[C@@]2(C)OC(c3ccccc3)O[C@H]2C=C[C@@H]1C
InChIInChI=1S/C30H44O6Si/c1-21-14-15-25-30(6,35-28(33-25)23-12-10-9-11-13-23)18-16-24(36-37(7,8)29(3,4)5)20-26(32)34-27(21)22(2)17-19-31/h9-15,17,19,21,24-25,27-28H,16,18,20H2,1-8H3/t21-,24?,25-,27-,28?,30+/m0/s1
InChIKeyQMTDQADXJSWZEQ-NAHDCQGMSA-N
XLogP6.68
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.76
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,4S,5S,12R)-9-[tert-butyl(dimethyl)silyl]oxy-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-5-yl]but-2-enal?
The IUPAC name of 3-[(1S,4S,5S,12R)-9-[tert-butyl(dimethyl)silyl]oxy-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-5-yl]but-2-enal (CID 91615473) is 3-[(1S,4S,5S,12R)-9-[tert-butyl(dimethyl)silyl]oxy-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-5-yl]but-2-enal.
What is the SMILES notation for 3-[(1S,4S,5S,12R)-9-[tert-butyl(dimethyl)silyl]oxy-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-5-yl]but-2-enal?
The canonical SMILES for 3-[(1S,4S,5S,12R)-9-[tert-butyl(dimethyl)silyl]oxy-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-5-yl]but-2-enal is CC(=CC=O)[C@H]1OC(=O)CC(O[Si](C)(C)C(C)(C)C)CC[C@@]2(C)OC(c3ccccc3)O[C@H]2C=C[C@@H]1C.
What is the InChIKey of 3-[(1S,4S,5S,12R)-9-[tert-butyl(dimethyl)silyl]oxy-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-5-yl]but-2-enal?
The InChIKey is QMTDQADXJSWZEQ-NAHDCQGMSA-N. The full InChI is InChI=1S/C30H44O6Si/c1-21-14-15-25-30(6,35-28(33-25)23-12-10-9-11-13-23)18-16-24(36-37(7,8)29(3,4)5)20-26(32)34-27(21)22(2)17-19-31/h9-15,17,19,21,24-25,27-28H,16,18,20H2,1-8H3/t21-,24?,25-,27-,28?,30+/m0/s1.
What are the key properties of 3-[(1S,4S,5S,12R)-9-[tert-butyl(dimethyl)silyl]oxy-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-5-yl]but-2-enal?
3-[(1S,4S,5S,12R)-9-[tert-butyl(dimethyl)silyl]oxy-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-5-yl]but-2-enal has a molecular weight of 528.76 g/mol, XLogP of 6.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,4S,5S,12R)-9-[tert-butyl(dimethyl)silyl]oxy-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-5-yl]but-2-enal is sourced from PubChem (CID 91615473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).