methyl 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[2-(oxiran-2-yl)ethyl]cyclopentyl]heptanoate

C23H44O5Si — CID 11796817

IUPACmethyl 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[2-(oxiran-2-yl)ethyl]cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1[C@@H](CCC2CO2)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O
InChIInChI=1S/C23H44O5Si/c1-23(2,3)29(5,6)28-21-15-20(24)18(19(21)14-13-17-16-27-17)11-9-7-8-10-12-22(25)26-4/h17-21,24H,7-16H2,1-6H3/t17?,18-,19-,20+,21-/m1/s1
InChIKeyBGVUQUTXTKCJHC-VCDOQTMRSA-N
MW428.69 g/mol
LogP5.07
Rot. Bonds12

About methyl 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[2-(oxiran-2-yl)ethyl]cyclopentyl]heptanoate

methyl 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[2-(oxiran-2-yl)ethyl]cyclopentyl]heptanoate (PubChem CID 11796817) has the molecular formula C23H44O5Si and a molecular weight of 428.69 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[2-(oxiran-2-yl)ethyl]cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[2-(oxiran-2-yl)ethyl]cyclopentyl]heptanoate
PubChem CID11796817
Molecular FormulaC23H44O5Si
Molecular Weight428.69 g/mol
Exact Mass428.30
IUPAC Namemethyl 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[2-(oxiran-2-yl)ethyl]cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1[C@@H](CCC2CO2)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O
InChIInChI=1S/C23H44O5Si/c1-23(2,3)29(5,6)28-21-15-20(24)18(19(21)14-13-17-16-27-17)11-9-7-8-10-12-22(25)26-4/h17-21,24H,7-16H2,1-6H3/t17?,18-,19-,20+,21-/m1/s1
InChIKeyBGVUQUTXTKCJHC-VCDOQTMRSA-N
XLogP5.07
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.69
LogP ≤ 55.07
H-Bond Donors ≤ 51
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoctyl]cyclopentyl]heptanoic acid
CID 5311239
7-[(1R,2R,3R,5S)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 67703204
7-[(1R,2R,3R,5R)-2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 67703207
7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-4,4-difluoro-3-hydroxyoctyl]-5-hydroxycyclopentyl]heptanoic acid
CID 173646446
(1R,13R,14S,16R)-16-[tert-butyl(dimethyl)silyl]oxy-4-(1,1-difluoropentyl)-14-hydroxy-5-oxabicyclo[11.3.0]hexadecan-6-one
CID 173646448
13,14-Dihydroprostaglandin F1alpha
CID 71684395
(3aS,6S,6aR,9R,9aR,9bS)-6-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-3a,4,5,6,6a,7,8,9,9a,9b-decahydro-3H-azuleno[4,5-b]furan-2-one
CID 162406240
methyl 6-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]hexanoate
CID 164667811
7-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorooctyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 71749349
Methyl 3-(2-(3-oxooctyl)-3,5-bis[(trimethylsilyl)oxy]cyclopentyl)propanoate
CID 620294
Methyl 8-(2-(3-methoxy-3-oxopropyl)-3,5-bis[(trimethylsilyl)oxy]cyclopentyl)-6-oxooctanoate
CID 620295
Cyclopentaneheptanoic acid, 3,5-dihydroxy-2-[(trimethylsiloxy)methyl]-, methyl ester, diacetate
CID 628211

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[2-(oxiran-2-yl)ethyl]cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[2-(oxiran-2-yl)ethyl]cyclopentyl]heptanoate (CID 11796817) is methyl 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[2-(oxiran-2-yl)ethyl]cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[2-(oxiran-2-yl)ethyl]cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[2-(oxiran-2-yl)ethyl]cyclopentyl]heptanoate is COC(=O)CCCCCC[C@@H]1[C@@H](CCC2CO2)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O.
What is the InChIKey of methyl 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[2-(oxiran-2-yl)ethyl]cyclopentyl]heptanoate?
The InChIKey is BGVUQUTXTKCJHC-VCDOQTMRSA-N. The full InChI is InChI=1S/C23H44O5Si/c1-23(2,3)29(5,6)28-21-15-20(24)18(19(21)14-13-17-16-27-17)11-9-7-8-10-12-22(25)26-4/h17-21,24H,7-16H2,1-6H3/t17?,18-,19-,20+,21-/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[2-(oxiran-2-yl)ethyl]cyclopentyl]heptanoate?
methyl 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[2-(oxiran-2-yl)ethyl]cyclopentyl]heptanoate has a molecular weight of 428.69 g/mol, XLogP of 5.07, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[2-(oxiran-2-yl)ethyl]cyclopentyl]heptanoate is sourced from PubChem (CID 11796817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).