ethyl (1R,5S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-6,12-dioxatricyclo[6.4.0.01,5]dodecane-7-carboxylate

C19H34O5Si — CID 102193931

IUPACethyl (1R,5S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-6,12-dioxatricyclo[6.4.0.01,5]dodecane-7-carboxylate
SMILESCCOC(=O)C1O[C@]2(O[Si](C)(C)C(C)(C)C)CCC[C@]23OCCC[C@H]13
InChIInChI=1S/C19H34O5Si/c1-7-21-16(20)15-14-10-8-13-22-18(14)11-9-12-19(18,23-15)24-25(5,6)17(2,3)4/h14-15H,7-13H2,1-6H3/t14-,15?,18-,19+/m1/s1
InChIKeyPQSCRDXLEZSPAP-SLFZUYKTSA-N
MW370.56 g/mol
LogP4.02
Rot. Bonds4

About ethyl (1R,5S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-6,12-dioxatricyclo[6.4.0.01,5]dodecane-7-carboxylate

ethyl (1R,5S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-6,12-dioxatricyclo[6.4.0.01,5]dodecane-7-carboxylate (PubChem CID 102193931) has the molecular formula C19H34O5Si and a molecular weight of 370.56 g/mol. Its IUPAC name is ethyl (1R,5S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-6,12-dioxatricyclo[6.4.0.01,5]dodecane-7-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-6,12-dioxatricyclo[6.4.0.01,5]dodecane-7-carboxylate
PubChem CID102193931
Molecular FormulaC19H34O5Si
Molecular Weight370.56 g/mol
Exact Mass370.22
IUPAC Nameethyl (1R,5S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-6,12-dioxatricyclo[6.4.0.01,5]dodecane-7-carboxylate
SMILESCCOC(=O)C1O[C@]2(O[Si](C)(C)C(C)(C)C)CCC[C@]23OCCC[C@H]13
InChIInChI=1S/C19H34O5Si/c1-7-21-16(20)15-14-10-8-13-22-18(14)11-9-12-19(18,23-15)24-25(5,6)17(2,3)4/h14-15H,7-13H2,1-6H3/t14-,15?,18-,19+/m1/s1
InChIKeyPQSCRDXLEZSPAP-SLFZUYKTSA-N
XLogP4.02
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.56
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3S,5S,7R,8R)-7-methyl-11-oxo-3-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-4,12-dioxatricyclo[6.3.1.03,5]dodecan-7-yl] acetate
CID 11733359
methyl (1S,2S,6S,9R,11S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate
CID 17759245
ethyl (1R,5S,7R,8R)-5-hydroxy-6,12-dioxatricyclo[6.4.0.01,5]dodecane-7-carboxylate
CID 139182993
ethyl (1R,2R,5R,6R,7R,8R,10R)-1,5-dimethyl-7,10-bis(triethylsilyloxy)-11-oxatricyclo[6.2.1.02,6]undecane-8-carboxylate
CID 139255193
ethyl (1R,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-6,12-dioxatricyclo[6.4.0.01,5]dodecane-7-carboxylate
CID 71519785
methyl (4R,5R,6R)-6-heptyl-5-methyl-3-oxo-4,5-bis(triethylsilyloxy)-4,6-dihydro-3aH-furo[2,3-b]pyran-7a-carboxylate
CID 101451604
ethyl (1R,5S,8R)-5-hydroxy-6,12-dioxatricyclo[6.4.0.01,5]dodecane-7-carboxylate
CID 102193930
methyl (4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-heptyl-5-methyl-3-oxo-5-triethylsilyloxy-4,6-dihydro-3aH-furo[2,3-b]pyran-7a-carboxylate
CID 102387948
(3aR,4S,5R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-5-(oxan-2-yloxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 118855400
(3aR,6S,6aR)-6-{2-[(tert-butyldimethylsilyl)oxy]propan-2-yl}-2,2-dimethyl-hexahydrocyclopenta[d][1,3]dioxol-4-one
CID 126970217
6-[2-[Tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 156758041

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-6,12-dioxatricyclo[6.4.0.01,5]dodecane-7-carboxylate?
The IUPAC name of ethyl (1R,5S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-6,12-dioxatricyclo[6.4.0.01,5]dodecane-7-carboxylate (CID 102193931) is ethyl (1R,5S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-6,12-dioxatricyclo[6.4.0.01,5]dodecane-7-carboxylate.
What is the SMILES notation for ethyl (1R,5S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-6,12-dioxatricyclo[6.4.0.01,5]dodecane-7-carboxylate?
The canonical SMILES for ethyl (1R,5S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-6,12-dioxatricyclo[6.4.0.01,5]dodecane-7-carboxylate is CCOC(=O)C1O[C@]2(O[Si](C)(C)C(C)(C)C)CCC[C@]23OCCC[C@H]13.
What is the InChIKey of ethyl (1R,5S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-6,12-dioxatricyclo[6.4.0.01,5]dodecane-7-carboxylate?
The InChIKey is PQSCRDXLEZSPAP-SLFZUYKTSA-N. The full InChI is InChI=1S/C19H34O5Si/c1-7-21-16(20)15-14-10-8-13-22-18(14)11-9-12-19(18,23-15)24-25(5,6)17(2,3)4/h14-15H,7-13H2,1-6H3/t14-,15?,18-,19+/m1/s1.
What are the key properties of ethyl (1R,5S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-6,12-dioxatricyclo[6.4.0.01,5]dodecane-7-carboxylate?
ethyl (1R,5S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-6,12-dioxatricyclo[6.4.0.01,5]dodecane-7-carboxylate has a molecular weight of 370.56 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-6,12-dioxatricyclo[6.4.0.01,5]dodecane-7-carboxylate is sourced from PubChem (CID 102193931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).