methyl 2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S,18S,19S)-18-methoxy-19-methylheptatriacontan-2-yl]cyclopropyl]nonadec-10-enyl]hexacosanoate

C94H186O4Si — CID 90114822

IUPACmethyl 2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S,18S,19S)-18-methoxy-19-methylheptatriacontan-2-yl]cyclopropyl]nonadec-10-enyl]hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)OC)[C@@H](CCCCCCCC/C=C/CCCCCCCC[C@H]1C[C@@H]1[C@@H](C)CCCCCCCCCCCCCCC[C@H](OC)[C@@H](C)CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C94H186O4Si/c1-12-14-16-18-20-22-24-26-28-30-31-32-33-34-35-40-46-52-58-64-70-76-82-89(93(95)97-9)92(98-99(10,11)94(5,6)7)84-78-72-66-60-54-47-41-37-36-39-45-51-57-63-69-75-81-88-85-90(88)86(3)79-73-67-61-55-49-44-42-48-53-59-65-71-77-83-91(96-8)87(4)80-74-68-62-56-50-43-38-29-27-25-23-21-19-17-15-13-2/h36-37,86-92H,12-35,38-85H2,1-11H3/b37-36+/t86-,87-,88-,89?,90+,91-,92+/m0/s1
InChIKeyVOQQTFSABNETPP-UWBBVRQKSA-N
MW1408.60 g/mol
LogP33.38
Rot. Bonds81

About methyl 2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S,18S,19S)-18-methoxy-19-methylheptatriacontan-2-yl]cyclopropyl]nonadec-10-enyl]hexacosanoate

methyl 2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S,18S,19S)-18-methoxy-19-methylheptatriacontan-2-yl]cyclopropyl]nonadec-10-enyl]hexacosanoate (PubChem CID 90114822) has the molecular formula C94H186O4Si and a molecular weight of 1408.60 g/mol. Its IUPAC name is methyl 2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S,18S,19S)-18-methoxy-19-methylheptatriacontan-2-yl]cyclopropyl]nonadec-10-enyl]hexacosanoate.

Molecular Properties

Compound Namemethyl 2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S,18S,19S)-18-methoxy-19-methylheptatriacontan-2-yl]cyclopropyl]nonadec-10-enyl]hexacosanoate
PubChem CID90114822
Molecular FormulaC94H186O4Si
Molecular Weight1408.60 g/mol
Exact Mass1407.41
IUPAC Namemethyl 2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S,18S,19S)-18-methoxy-19-methylheptatriacontan-2-yl]cyclopropyl]nonadec-10-enyl]hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)OC)[C@@H](CCCCCCCC/C=C/CCCCCCCC[C@H]1C[C@@H]1[C@@H](C)CCCCCCCCCCCCCCC[C@H](OC)[C@@H](C)CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C94H186O4Si/c1-12-14-16-18-20-22-24-26-28-30-31-32-33-34-35-40-46-52-58-64-70-76-82-89(93(95)97-9)92(98-99(10,11)94(5,6)7)84-78-72-66-60-54-47-41-37-36-39-45-51-57-63-69-75-81-88-85-90(88)86(3)79-73-67-61-55-49-44-42-48-53-59-65-71-77-83-91(96-8)87(4)80-74-68-62-56-50-43-38-29-27-25-23-21-19-17-15-13-2/h36-37,86-92H,12-35,38-85H2,1-11H3/b37-36+/t86-,87-,88-,89?,90+,91-,92+/m0/s1
InChIKeyVOQQTFSABNETPP-UWBBVRQKSA-N
XLogP33.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds81
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001408.60
LogP ≤ 533.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S,18S,19S)-18-methoxy-19-methylheptatriacontan-2-yl]cyclopropyl]nonadec-10-enyl]hexacosanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S,18S,19S)-18-methoxy-19-methylheptatriacontan-2-yl]cyclopropyl]nonadec-10-enyl]hexacosanoate?
The IUPAC name of methyl 2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S,18S,19S)-18-methoxy-19-methylheptatriacontan-2-yl]cyclopropyl]nonadec-10-enyl]hexacosanoate (CID 90114822) is methyl 2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S,18S,19S)-18-methoxy-19-methylheptatriacontan-2-yl]cyclopropyl]nonadec-10-enyl]hexacosanoate.
What is the SMILES notation for methyl 2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S,18S,19S)-18-methoxy-19-methylheptatriacontan-2-yl]cyclopropyl]nonadec-10-enyl]hexacosanoate?
The canonical SMILES for methyl 2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S,18S,19S)-18-methoxy-19-methylheptatriacontan-2-yl]cyclopropyl]nonadec-10-enyl]hexacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)OC)[C@@H](CCCCCCCC/C=C/CCCCCCCC[C@H]1C[C@@H]1[C@@H](C)CCCCCCCCCCCCCCC[C@H](OC)[C@@H](C)CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S,18S,19S)-18-methoxy-19-methylheptatriacontan-2-yl]cyclopropyl]nonadec-10-enyl]hexacosanoate?
The InChIKey is VOQQTFSABNETPP-UWBBVRQKSA-N. The full InChI is InChI=1S/C94H186O4Si/c1-12-14-16-18-20-22-24-26-28-30-31-32-33-34-35-40-46-52-58-64-70-76-82-89(93(95)97-9)92(98-99(10,11)94(5,6)7)84-78-72-66-60-54-47-41-37-36-39-45-51-57-63-69-75-81-88-85-90(88)86(3)79-73-67-61-55-49-44-42-48-53-59-65-71-77-83-91(96-8)87(4)80-74-68-62-56-50-43-38-29-27-25-23-21-19-17-15-13-2/h36-37,86-92H,12-35,38-85H2,1-11H3/b37-36+/t86-,87-,88-,89?,90+,91-,92+/m0/s1.
What are the key properties of methyl 2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S,18S,19S)-18-methoxy-19-methylheptatriacontan-2-yl]cyclopropyl]nonadec-10-enyl]hexacosanoate?
methyl 2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S,18S,19S)-18-methoxy-19-methylheptatriacontan-2-yl]cyclopropyl]nonadec-10-enyl]hexacosanoate has a molecular weight of 1408.60 g/mol, XLogP of 33.38, 81 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S,18S,19S)-18-methoxy-19-methylheptatriacontan-2-yl]cyclopropyl]nonadec-10-enyl]hexacosanoate is sourced from PubChem (CID 90114822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).