ethyl (1R,2S,4R,5S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate

C18H34O5Si — CID 11002864

IUPACethyl (1R,2S,4R,5S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@H]1C(C)(C)[C@H]2O[C@]1(CO[Si](C)(C)C(C)(C)C)C[C@@H]2O
InChIInChI=1S/C18H34O5Si/c1-9-21-15(20)13-17(5,6)14-12(19)10-18(13,23-14)11-22-24(7,8)16(2,3)4/h12-14,19H,9-11H2,1-8H3/t12-,13-,14-,18-/m0/s1
InChIKeyGMEJMDQCWLVACA-NUXNZHGMSA-N
MW358.55 g/mol
LogP3.12
Rot. Bonds5

About ethyl (1R,2S,4R,5S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate

ethyl (1R,2S,4R,5S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 11002864) has the molecular formula C18H34O5Si and a molecular weight of 358.55 g/mol. Its IUPAC name is ethyl (1R,2S,4R,5S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,4R,5S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID11002864
Molecular FormulaC18H34O5Si
Molecular Weight358.55 g/mol
Exact Mass358.22
IUPAC Nameethyl (1R,2S,4R,5S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@H]1C(C)(C)[C@H]2O[C@]1(CO[Si](C)(C)C(C)(C)C)C[C@@H]2O
InChIInChI=1S/C18H34O5Si/c1-9-21-15(20)13-17(5,6)14-12(19)10-18(13,23-14)11-22-24(7,8)16(2,3)4/h12-14,19H,9-11H2,1-8H3/t12-,13-,14-,18-/m0/s1
InChIKeyGMEJMDQCWLVACA-NUXNZHGMSA-N
XLogP3.12
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.55
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1R,2S,4R,5S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

methyl 2-[(3aR,4R,5aS,6R,8aR,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-6,8b-dimethyl-3,7-dioxo-1,4,5,6,8,8a-hexahydrocyclopenta[e][2]benzofuran-5a-yl]acetate
CID 71469524
methyl 2-[(3aR,4R,5aS,6R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-6,8b-dimethyl-3,7-dioxo-1,4,5,6,8,8a-hexahydrocyclopenta[e][2]benzofuran-5a-yl]acetate
CID 134946595
methyl 2-[(3aR,4R,5aS,8aR,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-6,8b-dimethyl-3,7-dioxo-1,4,5,6,8,8a-hexahydrocyclopenta[e][2]benzofuran-5a-yl]acetate
CID 135033243
(3R,5R)-7-[(1R,2R,4S,6S)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-1-yl]-3,5-dihydroxyheptanoic acid
CID 54096235
3-[(1R,2S,4S,6S)-1,2-bis(hydroxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylbutanoic acid
CID 57281616
dibutyl (4S,5S)-5,6-dihydroxy-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 60107134
dibutyl (4S,5R)-5-hydroxy-6-methoxy-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 60107232
(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-4-hydroxycyclohexane-1,1-dicarboxylic acid
CID 67567645
3-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2S,4R,6R)-2-(2,2-dimethylbutanoyloxymethyl)-6-methyl-7-oxabicyclo[2.2.1]heptan-1-yl]-5-oxoheptanoic acid
CID 67856588
ethyl (1R,4R,5S)-5-hydroxy-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 70508556
Ethyl 5-hydroxy-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 70508561
9-Hydroxy-1-(tetradecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 122544599

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,4R,5S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1R,2S,4R,5S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 11002864) is ethyl (1R,2S,4R,5S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1R,2S,4R,5S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1R,2S,4R,5S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@H]1C(C)(C)[C@H]2O[C@]1(CO[Si](C)(C)C(C)(C)C)C[C@@H]2O.
What is the InChIKey of ethyl (1R,2S,4R,5S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is GMEJMDQCWLVACA-NUXNZHGMSA-N. The full InChI is InChI=1S/C18H34O5Si/c1-9-21-15(20)13-17(5,6)14-12(19)10-18(13,23-14)11-22-24(7,8)16(2,3)4/h12-14,19H,9-11H2,1-8H3/t12-,13-,14-,18-/m0/s1.
What are the key properties of ethyl (1R,2S,4R,5S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1R,2S,4R,5S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 358.55 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,4R,5S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 11002864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).