methyl (E,5S,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(1,1-difluoroprop-2-enyl)-7-(2-trimethylsilylethoxymethoxy)non-2-enoate

C31H62F2O6Si3 — CID 132603405

IUPACmethyl (E,5S,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(1,1-difluoroprop-2-enyl)-7-(2-trimethylsilylethoxymethoxy)non-2-enoate
SMILESC=CC(F)(F)/C(=C/C(=O)OC)C[C@@H](C[C@@H](OCOCC[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H62F2O6Si3/c1-17-31(32,33)25(21-28(34)35-9)20-26(39-42(15,16)30(6,7)8)22-27(37-23-36-18-19-40(10,11)12)24(2)38-41(13,14)29(3,4)5/h17,21,24,26-27H,1,18-20,22-23H2,2-16H3/b25-21+/t24-,26+,27-/m1/s1
InChIKeyYMRBVQAVTBYGPG-SZIYJKTBSA-N
MW653.09 g/mol
LogP9.19
Rot. Bonds18

About methyl (E,5S,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(1,1-difluoroprop-2-enyl)-7-(2-trimethylsilylethoxymethoxy)non-2-enoate

methyl (E,5S,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(1,1-difluoroprop-2-enyl)-7-(2-trimethylsilylethoxymethoxy)non-2-enoate (PubChem CID 132603405) has the molecular formula C31H62F2O6Si3 and a molecular weight of 653.09 g/mol. Its IUPAC name is methyl (E,5S,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(1,1-difluoroprop-2-enyl)-7-(2-trimethylsilylethoxymethoxy)non-2-enoate.

Molecular Properties

Compound Namemethyl (E,5S,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(1,1-difluoroprop-2-enyl)-7-(2-trimethylsilylethoxymethoxy)non-2-enoate
PubChem CID132603405
Molecular FormulaC31H62F2O6Si3
Molecular Weight653.09 g/mol
Exact Mass652.38
IUPAC Namemethyl (E,5S,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(1,1-difluoroprop-2-enyl)-7-(2-trimethylsilylethoxymethoxy)non-2-enoate
SMILESC=CC(F)(F)/C(=C/C(=O)OC)C[C@@H](C[C@@H](OCOCC[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H62F2O6Si3/c1-17-31(32,33)25(21-28(34)35-9)20-26(39-42(15,16)30(6,7)8)22-27(37-23-36-18-19-40(10,11)12)24(2)38-41(13,14)29(3,4)5/h17,21,24,26-27H,1,18-20,22-23H2,2-16H3/b25-21+/t24-,26+,27-/m1/s1
InChIKeyYMRBVQAVTBYGPG-SZIYJKTBSA-N
XLogP9.19
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.09
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E,5S,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(1,1-difluoroprop-2-enyl)-7-(2-trimethylsilylethoxymethoxy)non-2-enoate with MolForge

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Related Compounds

ethyl (E)-3-[(4R,5S)-5-[(2R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tridecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 138967741
methyl (E,5R,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tributylstannyl-7-(2-trimethylsilylethoxymethoxy)non-2-enoate
CID 139249824
(5R,6R,8R,14R)-5,6,8-tris[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]-14-pentyl-1-oxacyclotetradec-3-en-2-one
CID 162538164
(1R,3Z,7S,9E,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 59027069
(1R,7S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 90730663
7-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl]-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 91517633
(1R,7S,9E,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 159458320
(2R)-2-[(1R,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1,3-bis(methoxymethoxy)heptyl]-2,3-dihydropyran-6-one
CID 11201699
methyl (Z,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5S)-5-[(Z,1R)-1-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 11226527
(2R)-2-[(R)-[(4R,5S)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyran-6-one
CID 11246533
methyl (Z,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 11261291
(2R)-2-[(1R,2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-bis(methoxymethoxy)heptyl]-2,3-dihydropyran-6-one
CID 11683781

Frequently Asked Questions

What is the IUPAC name of methyl (E,5S,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(1,1-difluoroprop-2-enyl)-7-(2-trimethylsilylethoxymethoxy)non-2-enoate?
The IUPAC name of methyl (E,5S,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(1,1-difluoroprop-2-enyl)-7-(2-trimethylsilylethoxymethoxy)non-2-enoate (CID 132603405) is methyl (E,5S,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(1,1-difluoroprop-2-enyl)-7-(2-trimethylsilylethoxymethoxy)non-2-enoate.
What is the SMILES notation for methyl (E,5S,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(1,1-difluoroprop-2-enyl)-7-(2-trimethylsilylethoxymethoxy)non-2-enoate?
The canonical SMILES for methyl (E,5S,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(1,1-difluoroprop-2-enyl)-7-(2-trimethylsilylethoxymethoxy)non-2-enoate is C=CC(F)(F)/C(=C/C(=O)OC)C[C@@H](C[C@@H](OCOCC[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E,5S,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(1,1-difluoroprop-2-enyl)-7-(2-trimethylsilylethoxymethoxy)non-2-enoate?
The InChIKey is YMRBVQAVTBYGPG-SZIYJKTBSA-N. The full InChI is InChI=1S/C31H62F2O6Si3/c1-17-31(32,33)25(21-28(34)35-9)20-26(39-42(15,16)30(6,7)8)22-27(37-23-36-18-19-40(10,11)12)24(2)38-41(13,14)29(3,4)5/h17,21,24,26-27H,1,18-20,22-23H2,2-16H3/b25-21+/t24-,26+,27-/m1/s1.
What are the key properties of methyl (E,5S,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(1,1-difluoroprop-2-enyl)-7-(2-trimethylsilylethoxymethoxy)non-2-enoate?
methyl (E,5S,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(1,1-difluoroprop-2-enyl)-7-(2-trimethylsilylethoxymethoxy)non-2-enoate has a molecular weight of 653.09 g/mol, XLogP of 9.19, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(1,1-difluoroprop-2-enyl)-7-(2-trimethylsilylethoxymethoxy)non-2-enoate is sourced from PubChem (CID 132603405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).