methyl 7-[(1R,2R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-hydroxy-4-phenyliminobutyl)cyclopentyl]heptanoate

C35H63NO5Si2 — CID 59910557

IUPACmethyl 7-[(1R,2R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-hydroxy-4-phenyliminobutyl)cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)[C@@H]1CCC(O)/C=N/c1ccccc1
InChIInChI=1S/C35H63NO5Si2/c1-34(2,3)42(8,9)40-31-25-32(41-43(10,11)35(4,5)6)30(29(31)21-17-12-13-18-22-33(38)39-7)24-23-28(37)26-36-27-19-15-14-16-20-27/h14-16,19-20,26,28-32,37H,12-13,17-18,21-25H2,1-11H3/b36-26+/t28?,29-,30-,31+,32?/m1/s1
InChIKeyZOJWBHKSJMOJRL-ZJPCZEJLSA-N
MW634.06 g/mol
LogP9.46
Rot. Bonds16

About methyl 7-[(1R,2R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-hydroxy-4-phenyliminobutyl)cyclopentyl]heptanoate

methyl 7-[(1R,2R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-hydroxy-4-phenyliminobutyl)cyclopentyl]heptanoate (PubChem CID 59910557) has the molecular formula C35H63NO5Si2 and a molecular weight of 634.06 g/mol. Its IUPAC name is methyl 7-[(1R,2R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-hydroxy-4-phenyliminobutyl)cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-hydroxy-4-phenyliminobutyl)cyclopentyl]heptanoate
PubChem CID59910557
Molecular FormulaC35H63NO5Si2
Molecular Weight634.06 g/mol
Exact Mass633.42
IUPAC Namemethyl 7-[(1R,2R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-hydroxy-4-phenyliminobutyl)cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)[C@@H]1CCC(O)/C=N/c1ccccc1
InChIInChI=1S/C35H63NO5Si2/c1-34(2,3)42(8,9)40-31-25-32(41-43(10,11)35(4,5)6)30(29(31)21-17-12-13-18-22-33(38)39-7)24-23-28(37)26-36-27-19-15-14-16-20-27/h14-16,19-20,26,28-32,37H,12-13,17-18,21-25H2,1-11H3/b36-26+/t28?,29-,30-,31+,32?/m1/s1
InChIKeyZOJWBHKSJMOJRL-ZJPCZEJLSA-N
XLogP9.46
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.06
LogP ≤ 59.46
H-Bond Donors ≤ 51
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': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 7-[(1R,2R,5S)-2-(4-anilino-4-oxobutyl)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate
CID 59910577
methyl 7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-oxopropyl)cyclopentyl]heptanoate
CID 12016389
methyl 7-[(1R,2S,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)butyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclopentyl]heptanoate
CID 90440754
methyl (Z)-7-[(1R,2R,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 140538305
3-[(1R,2R,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(7-oxooctyl)cyclopentyl]propanal
CID 59075699
8-[(1R,2S,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)butyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclopentyl]octanoic acid
CID 90440756
4-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]cyclopentyl]butan-1-ol
CID 102019432
[(1R,2R,3S,4S)-4-benzoyloxy-3-(3-hydroxyoctyl)-2-(5-methoxy-5-oxopentyl)cyclopentyl] benzoate
CID 10674270
(15-methoxy-15-oxopentadecyl)-triphenylphosphanium
CID 10508386
methyl 6-[(3R,5S)-2-benzyl-5-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-1,2-oxazolidin-3-yl]hexanoate
CID 10814562
methyl (Z)-7-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-formylcyclopentyl]hept-5-enoate
CID 11145509
(5-methoxy-5-oxopentyl)-triphenylphosphanium
CID 3630851

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-hydroxy-4-phenyliminobutyl)cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-hydroxy-4-phenyliminobutyl)cyclopentyl]heptanoate (CID 59910557) is methyl 7-[(1R,2R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-hydroxy-4-phenyliminobutyl)cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-hydroxy-4-phenyliminobutyl)cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-hydroxy-4-phenyliminobutyl)cyclopentyl]heptanoate is COC(=O)CCCCCC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)[C@@H]1CCC(O)/C=N/c1ccccc1.
What is the InChIKey of methyl 7-[(1R,2R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-hydroxy-4-phenyliminobutyl)cyclopentyl]heptanoate?
The InChIKey is ZOJWBHKSJMOJRL-ZJPCZEJLSA-N. The full InChI is InChI=1S/C35H63NO5Si2/c1-34(2,3)42(8,9)40-31-25-32(41-43(10,11)35(4,5)6)30(29(31)21-17-12-13-18-22-33(38)39-7)24-23-28(37)26-36-27-19-15-14-16-20-27/h14-16,19-20,26,28-32,37H,12-13,17-18,21-25H2,1-11H3/b36-26+/t28?,29-,30-,31+,32?/m1/s1.
What are the key properties of methyl 7-[(1R,2R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-hydroxy-4-phenyliminobutyl)cyclopentyl]heptanoate?
methyl 7-[(1R,2R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-hydroxy-4-phenyliminobutyl)cyclopentyl]heptanoate has a molecular weight of 634.06 g/mol, XLogP of 9.46, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-hydroxy-4-phenyliminobutyl)cyclopentyl]heptanoate is sourced from PubChem (CID 59910557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).