methyl 7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopentyl]hept-5-enoate

C39H78O5Si3 — CID 70158763

IUPACmethyl 7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopentyl]hept-5-enoate
SMILESCCCCCC(C=C[C@@H]1[C@@H](CC=CCCCC(=O)OC)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H78O5Si3/c1-18-19-22-25-31(42-45(12,13)37(2,3)4)28-29-33-32(26-23-20-21-24-27-36(40)41-11)34(43-46(14,15)38(5,6)7)30-35(33)44-47(16,17)39(8,9)10/h20,23,28-29,31-35H,18-19,21-22,24-27,30H2,1-17H3/t31?,32-,33-,34+,35-/m1/s1
InChIKeyNTRJQPIMZGXXBR-OCNGSIADSA-N
MW711.31 g/mol
LogP12.22
Rot. Bonds18

About methyl 7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopentyl]hept-5-enoate

methyl 7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopentyl]hept-5-enoate (PubChem CID 70158763) has the molecular formula C39H78O5Si3 and a molecular weight of 711.31 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopentyl]hept-5-enoate
PubChem CID70158763
Molecular FormulaC39H78O5Si3
Molecular Weight711.31 g/mol
Exact Mass710.52
IUPAC Namemethyl 7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopentyl]hept-5-enoate
SMILESCCCCCC(C=C[C@@H]1[C@@H](CC=CCCCC(=O)OC)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H78O5Si3/c1-18-19-22-25-31(42-45(12,13)37(2,3)4)28-29-33-32(26-23-20-21-24-27-36(40)41-11)34(43-46(14,15)38(5,6)7)30-35(33)44-47(16,17)39(8,9)10/h20,23,28-29,31-35H,18-19,21-22,24-27,30H2,1-17H3/t31?,32-,33-,34+,35-/m1/s1
InChIKeyNTRJQPIMZGXXBR-OCNGSIADSA-N
XLogP12.22
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.31
LogP ≤ 512.22
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 7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopentyl]hept-5-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopentyl]hept-5-enoate?
The IUPAC name of methyl 7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopentyl]hept-5-enoate (CID 70158763) is methyl 7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl 7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopentyl]hept-5-enoate is CCCCCC(C=C[C@@H]1[C@@H](CC=CCCCC(=O)OC)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopentyl]hept-5-enoate?
The InChIKey is NTRJQPIMZGXXBR-OCNGSIADSA-N. The full InChI is InChI=1S/C39H78O5Si3/c1-18-19-22-25-31(42-45(12,13)37(2,3)4)28-29-33-32(26-23-20-21-24-27-36(40)41-11)34(43-46(14,15)38(5,6)7)30-35(33)44-47(16,17)39(8,9)10/h20,23,28-29,31-35H,18-19,21-22,24-27,30H2,1-17H3/t31?,32-,33-,34+,35-/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopentyl]hept-5-enoate?
methyl 7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopentyl]hept-5-enoate has a molecular weight of 711.31 g/mol, XLogP of 12.22, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 70158763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).