tert-butyl 2-[(1S,2S,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)cyclopentyl]acetate

C18H36O4Si — CID 58520807

IUPACtert-butyl 2-[(1S,2S,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)cyclopentyl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1C[C@H](CO)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H36O4Si/c1-17(2,3)21-16(20)11-14-9-13(12-19)10-15(14)22-23(7,8)18(4,5)6/h13-15,19H,9-12H2,1-8H3/t13-,14-,15-/m0/s1
InChIKeyVXWXOBZBIRSIMW-KKUMJFAQSA-N
MW344.57 g/mol
LogP4.13
Rot. Bonds5

About tert-butyl 2-[(1S,2S,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)cyclopentyl]acetate

tert-butyl 2-[(1S,2S,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)cyclopentyl]acetate (PubChem CID 58520807) has the molecular formula C18H36O4Si and a molecular weight of 344.57 g/mol. Its IUPAC name is tert-butyl 2-[(1S,2S,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)cyclopentyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1S,2S,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)cyclopentyl]acetate
PubChem CID58520807
Molecular FormulaC18H36O4Si
Molecular Weight344.57 g/mol
Exact Mass344.24
IUPAC Nametert-butyl 2-[(1S,2S,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)cyclopentyl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1C[C@H](CO)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H36O4Si/c1-17(2,3)21-16(20)11-14-9-13(12-19)10-15(14)22-23(7,8)18(4,5)6/h13-15,19H,9-12H2,1-8H3/t13-,14-,15-/m0/s1
InChIKeyVXWXOBZBIRSIMW-KKUMJFAQSA-N
XLogP4.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.57
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl 6-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]hexanoate
CID 164667811
2-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-3,5-dihydroxycyclopentyl]acetic acid
CID 18636559
2-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-3,5-dihydroxycyclopentyl]acetic acid
CID 18636561
2-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-3,5-dihydroxycyclopentyl]acetic acid
CID 18636562
2-[(1R,2R,3R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-3,5-dihydroxycyclopentyl]acetic acid
CID 18636570
2-[(1R,2R,3R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-3,5-dihydroxycyclopentyl]acetic acid
CID 18636572
2-[(1R,2R,3R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-3,5-dihydroxycyclopentyl]acetic acid
CID 18636573
Methyl 7-[2-butyl-3-[butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]-7-hydroxyheptanoate
CID 21296220
4-Butyl-5-(6-methoxycarbonyl-1-hydroxyhexyl)-3-t-butyldimethylsilyloxycyclopentanone
CID 21296237
7-[3-[Tert-butyl(dimethyl)silyl]oxy-2-octyl-5-oxocyclopentyl]-7-hydroxyheptanoic acid
CID 21296261
tert-butyl 2-[(1S,2S,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-formylcyclopentyl]acetate
CID 58520761
(1S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 58520779

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,2S,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)cyclopentyl]acetate?
The IUPAC name of tert-butyl 2-[(1S,2S,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)cyclopentyl]acetate (CID 58520807) is tert-butyl 2-[(1S,2S,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)cyclopentyl]acetate.
What is the SMILES notation for tert-butyl 2-[(1S,2S,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)cyclopentyl]acetate?
The canonical SMILES for tert-butyl 2-[(1S,2S,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)cyclopentyl]acetate is CC(C)(C)OC(=O)C[C@@H]1C[C@H](CO)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl 2-[(1S,2S,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)cyclopentyl]acetate?
The InChIKey is VXWXOBZBIRSIMW-KKUMJFAQSA-N. The full InChI is InChI=1S/C18H36O4Si/c1-17(2,3)21-16(20)11-14-9-13(12-19)10-15(14)22-23(7,8)18(4,5)6/h13-15,19H,9-12H2,1-8H3/t13-,14-,15-/m0/s1.
What are the key properties of tert-butyl 2-[(1S,2S,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)cyclopentyl]acetate?
tert-butyl 2-[(1S,2S,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)cyclopentyl]acetate has a molecular weight of 344.57 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S,2S,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)cyclopentyl]acetate is sourced from PubChem (CID 58520807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).