ethyl (1R,2S,6R,7S)-9,9-ditert-butyl-6-(hydroxymethyl)-5,8,10-trioxa-9-silatricyclo[5.3.0.02,4]decane-3-carboxylate

C18H32O6Si — CID 143869460

IUPACethyl (1R,2S,6R,7S)-9,9-ditert-butyl-6-(hydroxymethyl)-5,8,10-trioxa-9-silatricyclo[5.3.0.02,4]decane-3-carboxylate
SMILESCCOC(=O)C1C2O[C@H](CO)[C@@H]3O[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]3[C@H]21
InChIInChI=1S/C18H32O6Si/c1-8-21-16(20)12-11-14(12)22-10(9-19)13-15(11)24-25(23-13,17(2,3)4)18(5,6)7/h10-15,19H,8-9H2,1-7H3/t10-,11+,12?,13+,14?,15-/m1/s1
InChIKeyRWFBKUXWFGPDMA-YYTZEJHTSA-N
MW372.53 g/mol
LogP2.38
Rot. Bonds3

About ethyl (1R,2S,6R,7S)-9,9-ditert-butyl-6-(hydroxymethyl)-5,8,10-trioxa-9-silatricyclo[5.3.0.02,4]decane-3-carboxylate

ethyl (1R,2S,6R,7S)-9,9-ditert-butyl-6-(hydroxymethyl)-5,8,10-trioxa-9-silatricyclo[5.3.0.02,4]decane-3-carboxylate (PubChem CID 143869460) has the molecular formula C18H32O6Si and a molecular weight of 372.53 g/mol. Its IUPAC name is ethyl (1R,2S,6R,7S)-9,9-ditert-butyl-6-(hydroxymethyl)-5,8,10-trioxa-9-silatricyclo[5.3.0.02,4]decane-3-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,6R,7S)-9,9-ditert-butyl-6-(hydroxymethyl)-5,8,10-trioxa-9-silatricyclo[5.3.0.02,4]decane-3-carboxylate
PubChem CID143869460
Molecular FormulaC18H32O6Si
Molecular Weight372.53 g/mol
Exact Mass372.20
IUPAC Nameethyl (1R,2S,6R,7S)-9,9-ditert-butyl-6-(hydroxymethyl)-5,8,10-trioxa-9-silatricyclo[5.3.0.02,4]decane-3-carboxylate
SMILESCCOC(=O)C1C2O[C@H](CO)[C@@H]3O[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]3[C@H]21
InChIInChI=1S/C18H32O6Si/c1-8-21-16(20)12-11-14(12)22-10(9-19)13-15(11)24-25(23-13,17(2,3)4)18(5,6)7/h10-15,19H,8-9H2,1-7H3/t10-,11+,12?,13+,14?,15-/m1/s1
InChIKeyRWFBKUXWFGPDMA-YYTZEJHTSA-N
XLogP2.38
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (1R,2S,6R,7S)-9,9-ditert-butyl-6-(hydroxymethyl)-5,8,10-trioxa-9-silatricyclo[5.3.0.02,4]decane-3-carboxylate with MolForge

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Related Compounds

(1R,2R,4R,5S,6R)-5-[ditert-butyl(fluoro)silyl]oxy-4-(hydroxymethyl)-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one
CID 101242534
(1R,2R,4R,5S,6R,9R)-5-[ditert-butyl(fluoro)silyl]oxy-4-(hydroxymethyl)-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one
CID 11382416
methyl 3-[(2S,3R,4aR,7S,7aR)-3-hydroxy-2-methyl-5-oxo-7-[(2S)-6-oxoheptan-2-yl]-4,4a,7,7a-tetrahydro-3H-furo[3,4-b]pyran-2-yl]propanoate
CID 24204114
methyl 2-[(2S,3S,4S,6R)-6-[(2S)-2-hydroxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 11847235
(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2,3-dihydroxypropyl]-3,5-dimethyloxan-2-one
CID 11290514
1-[(1R,2S,6R,7S)-9,9-ditert-butyl-6-(hydroxymethyl)-5,8,10-trioxa-9-silatricyclo[5.3.0.02,4]decan-3-yl]butan-1-one
CID 57954307
methyl (1R,3S,4S,5R,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 57954308
ethyl (1S,3R,4S,5R,6R,7S)-4,5-dihydroxy-3-(hydroxymethyl)-2-oxabicyclo[4.1.0]heptane-7-carboxylate
CID 57954313
methyl (1R,2S,3S,4S,6R,7S)-9,9-ditert-butyl-6-(hydroxymethyl)-5,8,10-trioxa-9-silatricyclo[5.3.0.02,4]decane-3-carboxylate
CID 57954314
ethyl (1R,3S,4S,5R,6R,7S)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 57954316
ethyl (1S,3R,4R,5R,6R,7S)-4,5-dihydroxy-3-(hydroxymethyl)-2-oxabicyclo[4.1.0]heptane-7-carboxylate
CID 57954317
ethyl (1R,2S,3S,4S,6R,7S)-9,9-ditert-butyl-6-(hydroxymethyl)-5,8,10-trioxa-9-silatricyclo[5.3.0.02,4]decane-3-carboxylate
CID 57954318

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,6R,7S)-9,9-ditert-butyl-6-(hydroxymethyl)-5,8,10-trioxa-9-silatricyclo[5.3.0.02,4]decane-3-carboxylate?
The IUPAC name of ethyl (1R,2S,6R,7S)-9,9-ditert-butyl-6-(hydroxymethyl)-5,8,10-trioxa-9-silatricyclo[5.3.0.02,4]decane-3-carboxylate (CID 143869460) is ethyl (1R,2S,6R,7S)-9,9-ditert-butyl-6-(hydroxymethyl)-5,8,10-trioxa-9-silatricyclo[5.3.0.02,4]decane-3-carboxylate.
What is the SMILES notation for ethyl (1R,2S,6R,7S)-9,9-ditert-butyl-6-(hydroxymethyl)-5,8,10-trioxa-9-silatricyclo[5.3.0.02,4]decane-3-carboxylate?
The canonical SMILES for ethyl (1R,2S,6R,7S)-9,9-ditert-butyl-6-(hydroxymethyl)-5,8,10-trioxa-9-silatricyclo[5.3.0.02,4]decane-3-carboxylate is CCOC(=O)C1C2O[C@H](CO)[C@@H]3O[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]3[C@H]21.
What is the InChIKey of ethyl (1R,2S,6R,7S)-9,9-ditert-butyl-6-(hydroxymethyl)-5,8,10-trioxa-9-silatricyclo[5.3.0.02,4]decane-3-carboxylate?
The InChIKey is RWFBKUXWFGPDMA-YYTZEJHTSA-N. The full InChI is InChI=1S/C18H32O6Si/c1-8-21-16(20)12-11-14(12)22-10(9-19)13-15(11)24-25(23-13,17(2,3)4)18(5,6)7/h10-15,19H,8-9H2,1-7H3/t10-,11+,12?,13+,14?,15-/m1/s1.
What are the key properties of ethyl (1R,2S,6R,7S)-9,9-ditert-butyl-6-(hydroxymethyl)-5,8,10-trioxa-9-silatricyclo[5.3.0.02,4]decane-3-carboxylate?
ethyl (1R,2S,6R,7S)-9,9-ditert-butyl-6-(hydroxymethyl)-5,8,10-trioxa-9-silatricyclo[5.3.0.02,4]decane-3-carboxylate has a molecular weight of 372.53 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,6R,7S)-9,9-ditert-butyl-6-(hydroxymethyl)-5,8,10-trioxa-9-silatricyclo[5.3.0.02,4]decane-3-carboxylate is sourced from PubChem (CID 143869460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).