methyl (5R)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(1S,2R)-2-[(E)-2-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethenyl]cyclopropyl]pentanoate

C40H58O5Si — CID 10985126

IUPACmethyl (5R)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(1S,2R)-2-[(E)-2-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethenyl]cyclopropyl]pentanoate
SMILESCCCCC/C=C\C[C@@H]1OC(C)(C)O[C@@H]1/C=C/[C@H]1C[C@@H]1[C@@H](CCCC(=O)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C40H58O5Si/c1-8-9-10-11-12-19-25-36-37(44-40(5,6)43-36)29-28-31-30-34(31)35(26-20-27-38(41)42-7)45-46(39(2,3)4,32-21-15-13-16-22-32)33-23-17-14-18-24-33/h12-19,21-24,28-29,31,34-37H,8-11,20,25-27,30H2,1-7H3/b19-12-,29-28+/t31-,34-,35+,36-,37+/m0/s1
InChIKeyJKHINLDOIIZEFC-MRVHJONXSA-N
MW646.99 g/mol
LogP8.51
Rot. Bonds17

About methyl (5R)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(1S,2R)-2-[(E)-2-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethenyl]cyclopropyl]pentanoate

methyl (5R)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(1S,2R)-2-[(E)-2-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethenyl]cyclopropyl]pentanoate (PubChem CID 10985126) has the molecular formula C40H58O5Si and a molecular weight of 646.99 g/mol. Its IUPAC name is methyl (5R)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(1S,2R)-2-[(E)-2-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethenyl]cyclopropyl]pentanoate.

Molecular Properties

Compound Namemethyl (5R)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(1S,2R)-2-[(E)-2-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethenyl]cyclopropyl]pentanoate
PubChem CID10985126
Molecular FormulaC40H58O5Si
Molecular Weight646.99 g/mol
Exact Mass646.41
IUPAC Namemethyl (5R)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(1S,2R)-2-[(E)-2-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethenyl]cyclopropyl]pentanoate
SMILESCCCCC/C=C\C[C@@H]1OC(C)(C)O[C@@H]1/C=C/[C@H]1C[C@@H]1[C@@H](CCCC(=O)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C40H58O5Si/c1-8-9-10-11-12-19-25-36-37(44-40(5,6)43-36)29-28-31-30-34(31)35(26-20-27-38(41)42-7)45-46(39(2,3)4,32-21-15-13-16-22-32)33-23-17-14-18-24-33/h12-19,21-24,28-29,31,34-37H,8-11,20,25-27,30H2,1-7H3/b19-12-,29-28+/t31-,34-,35+,36-,37+/m0/s1
InChIKeyJKHINLDOIIZEFC-MRVHJONXSA-N
XLogP8.51
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.99
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (5R)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(1S,2R)-2-[(E)-2-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethenyl]cyclopropyl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (5R)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(1S,2R)-2-[(E)-2-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethenyl]cyclopropyl]pentanoate?
The IUPAC name of methyl (5R)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(1S,2R)-2-[(E)-2-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethenyl]cyclopropyl]pentanoate (CID 10985126) is methyl (5R)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(1S,2R)-2-[(E)-2-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethenyl]cyclopropyl]pentanoate.
What is the SMILES notation for methyl (5R)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(1S,2R)-2-[(E)-2-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethenyl]cyclopropyl]pentanoate?
The canonical SMILES for methyl (5R)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(1S,2R)-2-[(E)-2-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethenyl]cyclopropyl]pentanoate is CCCCC/C=C\C[C@@H]1OC(C)(C)O[C@@H]1/C=C/[C@H]1C[C@@H]1[C@@H](CCCC(=O)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl (5R)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(1S,2R)-2-[(E)-2-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethenyl]cyclopropyl]pentanoate?
The InChIKey is JKHINLDOIIZEFC-MRVHJONXSA-N. The full InChI is InChI=1S/C40H58O5Si/c1-8-9-10-11-12-19-25-36-37(44-40(5,6)43-36)29-28-31-30-34(31)35(26-20-27-38(41)42-7)45-46(39(2,3)4,32-21-15-13-16-22-32)33-23-17-14-18-24-33/h12-19,21-24,28-29,31,34-37H,8-11,20,25-27,30H2,1-7H3/b19-12-,29-28+/t31-,34-,35+,36-,37+/m0/s1.
What are the key properties of methyl (5R)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(1S,2R)-2-[(E)-2-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethenyl]cyclopropyl]pentanoate?
methyl (5R)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(1S,2R)-2-[(E)-2-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethenyl]cyclopropyl]pentanoate has a molecular weight of 646.99 g/mol, XLogP of 8.51, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(1S,2R)-2-[(E)-2-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethenyl]cyclopropyl]pentanoate is sourced from PubChem (CID 10985126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).