methyl 6-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]hexanoate

C25H52O5Si2 — CID 164667811

IUPACmethyl 6-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]hexanoate
SMILESCOC(=O)CCCCC[C@H]1[C@@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H52O5Si2/c1-24(2,3)31(8,9)29-21-17-22(30-32(10,11)25(4,5)6)20(18-26)19(21)15-13-12-14-16-23(27)28-7/h19-22,26H,12-18H2,1-11H3/t19-,20+,21-,22+/m0/s1
InChIKeyKLCWMZQVYUOFQD-LNRXMEIDSA-N
MW488.86 g/mol
LogP6.52
Rot. Bonds11

About methyl 6-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]hexanoate

methyl 6-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]hexanoate (PubChem CID 164667811) has the molecular formula C25H52O5Si2 and a molecular weight of 488.86 g/mol. Its IUPAC name is methyl 6-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]hexanoate
PubChem CID164667811
Molecular FormulaC25H52O5Si2
Molecular Weight488.86 g/mol
Exact Mass488.34
IUPAC Namemethyl 6-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]hexanoate
SMILESCOC(=O)CCCCC[C@H]1[C@@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H52O5Si2/c1-24(2,3)31(8,9)29-21-17-22(30-32(10,11)25(4,5)6)20(18-26)19(21)15-13-12-14-16-23(27)28-7/h19-22,26H,12-18H2,1-11H3/t19-,20+,21-,22+/m0/s1
InChIKeyKLCWMZQVYUOFQD-LNRXMEIDSA-N
XLogP6.52
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.86
LogP ≤ 56.52
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'}

Analyze methyl 6-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]hexanoate with MolForge

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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
Z-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-methyl-3-oxidanyl-oct-1-enyl]-3,5-bis(oxidanyl)cyclopentyl]hept-5-enoic acid
CID 170452575
7-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorooctyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 71749349
Prostan-1-oic acid, 7,9,13-tris[(trimethylsilyl)oxy]-, methyl ester, (9alpha)-
CID 599798
Methyl 5-(2-(3-oxooctyl)-3,5-bis[(trimethylsilyl)oxy]cyclopentyl)pentanoate
CID 612571
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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]hexanoate?
The IUPAC name of methyl 6-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]hexanoate (CID 164667811) is methyl 6-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]hexanoate.
What is the SMILES notation for methyl 6-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]hexanoate?
The canonical SMILES for methyl 6-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]hexanoate is COC(=O)CCCCC[C@H]1[C@@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 6-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]hexanoate?
The InChIKey is KLCWMZQVYUOFQD-LNRXMEIDSA-N. The full InChI is InChI=1S/C25H52O5Si2/c1-24(2,3)31(8,9)29-21-17-22(30-32(10,11)25(4,5)6)20(18-26)19(21)15-13-12-14-16-23(27)28-7/h19-22,26H,12-18H2,1-11H3/t19-,20+,21-,22+/m0/s1.
What are the key properties of methyl 6-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]hexanoate?
methyl 6-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]hexanoate has a molecular weight of 488.86 g/mol, XLogP of 6.52, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]hexanoate is sourced from PubChem (CID 164667811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).