diethyl 2-[(1R,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-1,2-dimethylcyclopentyl]propanedioate

C21H40O6Si — CID 56593897

IUPACdiethyl 2-[(1R,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-1,2-dimethylcyclopentyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@]1(C)CC[C@H](O)[C@@]1(C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40O6Si/c1-10-25-17(23)16(18(24)26-11-2)20(6)13-12-15(22)21(20,7)14-27-28(8,9)19(3,4)5/h15-16,22H,10-14H2,1-9H3/t15-,20+,21+/m0/s1
InChIKeyKYERLSFYQMHNBU-IWMITWMQSA-N
MW416.63 g/mol
LogP3.92
Rot. Bonds8

About diethyl 2-[(1R,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-1,2-dimethylcyclopentyl]propanedioate

diethyl 2-[(1R,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-1,2-dimethylcyclopentyl]propanedioate (PubChem CID 56593897) has the molecular formula C21H40O6Si and a molecular weight of 416.63 g/mol. Its IUPAC name is diethyl 2-[(1R,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-1,2-dimethylcyclopentyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1R,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-1,2-dimethylcyclopentyl]propanedioate
PubChem CID56593897
Molecular FormulaC21H40O6Si
Molecular Weight416.63 g/mol
Exact Mass416.26
IUPAC Namediethyl 2-[(1R,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-1,2-dimethylcyclopentyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@]1(C)CC[C@H](O)[C@@]1(C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40O6Si/c1-10-25-17(23)16(18(24)26-11-2)20(6)13-12-15(22)21(20,7)14-27-28(8,9)19(3,4)5/h15-16,22H,10-14H2,1-9H3/t15-,20+,21+/m0/s1
InChIKeyKYERLSFYQMHNBU-IWMITWMQSA-N
XLogP3.92
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.63
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethyl (3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
CID 12816911
ethyl (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate
CID 11174970
Methyl (2rs,3rs,5s)-5-[t-butyl(dimethyl)-silyloxy]-2-hexyl-3-hydroxydecanoate
CID 129750031
Methyl (2rs,3rs,5s)-5-{[t-butyl(dimethyl)-silyl]oxy}-2-hexyl-3-hydroxyhexadecanoate
CID 129758874
methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)-5-oxocyclopentane-1-carboxylate
CID 134906162
Methyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[2-(oxiran-2-yl)ethyl]cyclopentyl]heptanoate
CID 9867273
methyl (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyloctanoate
CID 11174590
methyl 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[2-(oxiran-2-yl)ethyl]cyclopentyl]heptanoate
CID 11796817
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

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1R,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-1,2-dimethylcyclopentyl]propanedioate?
The IUPAC name of diethyl 2-[(1R,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-1,2-dimethylcyclopentyl]propanedioate (CID 56593897) is diethyl 2-[(1R,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-1,2-dimethylcyclopentyl]propanedioate.
What is the SMILES notation for diethyl 2-[(1R,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-1,2-dimethylcyclopentyl]propanedioate?
The canonical SMILES for diethyl 2-[(1R,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-1,2-dimethylcyclopentyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@@]1(C)CC[C@H](O)[C@@]1(C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of diethyl 2-[(1R,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-1,2-dimethylcyclopentyl]propanedioate?
The InChIKey is KYERLSFYQMHNBU-IWMITWMQSA-N. The full InChI is InChI=1S/C21H40O6Si/c1-10-25-17(23)16(18(24)26-11-2)20(6)13-12-15(22)21(20,7)14-27-28(8,9)19(3,4)5/h15-16,22H,10-14H2,1-9H3/t15-,20+,21+/m0/s1.
What are the key properties of diethyl 2-[(1R,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-1,2-dimethylcyclopentyl]propanedioate?
diethyl 2-[(1R,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-1,2-dimethylcyclopentyl]propanedioate has a molecular weight of 416.63 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1R,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-1,2-dimethylcyclopentyl]propanedioate is sourced from PubChem (CID 56593897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).