ethyl (1R,3S,5S,6R,7S)-9,9-ditert-butyl-6-phenylmethoxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate

C25H38O6Si — CID 11397088

IUPACethyl (1R,3S,5S,6R,7S)-9,9-ditert-butyl-6-phenylmethoxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate
SMILESCCOC(=O)C1[C@@H]2[C@@H](OCc3ccccc3)[C@@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O[C@H]12
InChIInChI=1S/C25H38O6Si/c1-8-27-23(26)19-18-21(19)30-17-15-29-32(24(2,3)4,25(5,6)7)31-20(17)22(18)28-14-16-12-10-9-11-13-16/h9-13,17-22H,8,14-15H2,1-7H3/t17-,18+,19?,20-,21+,22-/m1/s1
InChIKeyRATVAFJERUAMCS-SNWQQKAYSA-N
MW462.66 g/mol
LogP4.61
Rot. Bonds5

About ethyl (1R,3S,5S,6R,7S)-9,9-ditert-butyl-6-phenylmethoxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate

ethyl (1R,3S,5S,6R,7S)-9,9-ditert-butyl-6-phenylmethoxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate (PubChem CID 11397088) has the molecular formula C25H38O6Si and a molecular weight of 462.66 g/mol. Its IUPAC name is ethyl (1R,3S,5S,6R,7S)-9,9-ditert-butyl-6-phenylmethoxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3S,5S,6R,7S)-9,9-ditert-butyl-6-phenylmethoxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate
PubChem CID11397088
Molecular FormulaC25H38O6Si
Molecular Weight462.66 g/mol
Exact Mass462.24
IUPAC Nameethyl (1R,3S,5S,6R,7S)-9,9-ditert-butyl-6-phenylmethoxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate
SMILESCCOC(=O)C1[C@@H]2[C@@H](OCc3ccccc3)[C@@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O[C@H]12
InChIInChI=1S/C25H38O6Si/c1-8-27-23(26)19-18-21(19)30-17-15-29-32(24(2,3)4,25(5,6)7)31-20(17)22(18)28-14-16-12-10-9-11-13-16/h9-13,17-22H,8,14-15H2,1-7H3/t17-,18+,19?,20-,21+,22-/m1/s1
InChIKeyRATVAFJERUAMCS-SNWQQKAYSA-N
XLogP4.61
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.66
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (1R,3S,5S,6R,7S)-9,9-ditert-butyl-6-phenylmethoxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate with MolForge

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Related Compounds

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benzyl (1R,3R,8R,9S,10R,15S)-6,6-ditert-butyl-9-hydroxy-13-oxo-2,5,7,18-tetraoxa-11-thia-14-aza-6-silatetracyclo[8.8.0.03,8.012,17]octadec-12(17)-ene-15-carboxylate
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[(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-[(1S,2S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]methanone
CID 134882796
[(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-[(1S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]oct-2-en-2-yl]methanone
CID 134882795
2-methoxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74021074
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[(1S,2S,3R,5S)-2-phenylmethoxy-6-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate
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[(2R,3S,4S,5R,6R)-2-[[(4aR,6S,7R,8R,8aS)-7,8-dibenzoyloxy-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxymethyl]-4,5-dibenzoyloxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methoxy]oxan-3-yl] benzoate
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CID 12905001
(2R,4R,6R)-5-phenylmethoxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 88623037
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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3S,5S,6R,7S)-9,9-ditert-butyl-6-phenylmethoxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate?
The IUPAC name of ethyl (1R,3S,5S,6R,7S)-9,9-ditert-butyl-6-phenylmethoxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate (CID 11397088) is ethyl (1R,3S,5S,6R,7S)-9,9-ditert-butyl-6-phenylmethoxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate.
What is the SMILES notation for ethyl (1R,3S,5S,6R,7S)-9,9-ditert-butyl-6-phenylmethoxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate?
The canonical SMILES for ethyl (1R,3S,5S,6R,7S)-9,9-ditert-butyl-6-phenylmethoxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate is CCOC(=O)C1[C@@H]2[C@@H](OCc3ccccc3)[C@@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O[C@H]12.
What is the InChIKey of ethyl (1R,3S,5S,6R,7S)-9,9-ditert-butyl-6-phenylmethoxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate?
The InChIKey is RATVAFJERUAMCS-SNWQQKAYSA-N. The full InChI is InChI=1S/C25H38O6Si/c1-8-27-23(26)19-18-21(19)30-17-15-29-32(24(2,3)4,25(5,6)7)31-20(17)22(18)28-14-16-12-10-9-11-13-16/h9-13,17-22H,8,14-15H2,1-7H3/t17-,18+,19?,20-,21+,22-/m1/s1.
What are the key properties of ethyl (1R,3S,5S,6R,7S)-9,9-ditert-butyl-6-phenylmethoxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate?
ethyl (1R,3S,5S,6R,7S)-9,9-ditert-butyl-6-phenylmethoxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate has a molecular weight of 462.66 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3S,5S,6R,7S)-9,9-ditert-butyl-6-phenylmethoxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate is sourced from PubChem (CID 11397088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).