methyl (5R,8R,9S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dioxo-9-trimethylsilyloxy-1,7-dioxaspiro[4.4]nonane-9-carboxylate

C29H38O8Si2 — CID 10745648

IUPACmethyl (5R,8R,9S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dioxo-9-trimethylsilyloxy-1,7-dioxaspiro[4.4]nonane-9-carboxylate
SMILESCOC(=O)[C@]1(O[Si](C)(C)C)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(=O)[C@@]12CCC(=O)O2
InChIInChI=1S/C29H38O8Si2/c1-27(2,3)39(21-14-10-8-11-15-21,22-16-12-9-13-17-22)34-20-23-29(26(32)33-4,37-38(5,6)7)28(25(31)35-23)19-18-24(30)36-28/h8-17,23H,18-20H2,1-7H3/t23-,28+,29-/m1/s1
InChIKeyPFDKQHBRJILUNT-LDVROUIZSA-N
MW570.79 g/mol
LogP3.33
Rot. Bonds8

About methyl (5R,8R,9S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dioxo-9-trimethylsilyloxy-1,7-dioxaspiro[4.4]nonane-9-carboxylate

methyl (5R,8R,9S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dioxo-9-trimethylsilyloxy-1,7-dioxaspiro[4.4]nonane-9-carboxylate (PubChem CID 10745648) has the molecular formula C29H38O8Si2 and a molecular weight of 570.79 g/mol. Its IUPAC name is methyl (5R,8R,9S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dioxo-9-trimethylsilyloxy-1,7-dioxaspiro[4.4]nonane-9-carboxylate.

Molecular Properties

Compound Namemethyl (5R,8R,9S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dioxo-9-trimethylsilyloxy-1,7-dioxaspiro[4.4]nonane-9-carboxylate
PubChem CID10745648
Molecular FormulaC29H38O8Si2
Molecular Weight570.79 g/mol
Exact Mass570.21
IUPAC Namemethyl (5R,8R,9S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dioxo-9-trimethylsilyloxy-1,7-dioxaspiro[4.4]nonane-9-carboxylate
SMILESCOC(=O)[C@]1(O[Si](C)(C)C)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(=O)[C@@]12CCC(=O)O2
InChIInChI=1S/C29H38O8Si2/c1-27(2,3)39(21-14-10-8-11-15-21,22-16-12-9-13-17-22)34-20-23-29(26(32)33-4,37-38(5,6)7)28(25(31)35-23)19-18-24(30)36-28/h8-17,23H,18-20H2,1-7H3/t23-,28+,29-/m1/s1
InChIKeyPFDKQHBRJILUNT-LDVROUIZSA-N
XLogP3.33
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.79
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl (5R,8R,9S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dioxo-9-trimethylsilyloxy-1,7-dioxaspiro[4.4]nonane-9-carboxylate with MolForge

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Related Compounds

ethyl (2R,3S,4R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,3-bis(methoxymethoxy)-4-methyl-6-triethylsilyloxyheptanoate
CID 16050180
[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S,5R)-5-[(2S)-6-methyl-2-trimethylsilyloxyhept-5-en-2-yl]-2-(trimethylsilyloxymethyl)oxolane-2-carboxylate
CID 46704197
(5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxypropyl]oxolan-2-one
CID 71523783
(3R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methyloxolan-2-one
CID 71523785
methyl (1S,2R,5S,7R)-7-[2-[tert-butyl(diphenyl)silyl]oxyacetyl]oxy-1-methyl-3-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 146168472
trimethyl 1-[(E,5R)-3,5-dimethyl-6-phenylhex-3-enyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
CID 155931925
5-O-ethyl 4-O-methyl (6R,7S)-6,7-diacetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate
CID 155932144
trimethyl 5-[(E,5R)-3,5-dimethyl-6-phenylhex-3-enyl]-2-triethylsilyloxy-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate
CID 155932394
(3aS,6S,6aS)-6-[(1S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 25227816
(3aR,6S,6aR)-6-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 18643685
(3aS,6S,6aS)-6-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 18647942
(3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-trimethylsilyloxypropan-2-yl)oxolan-2-one
CID 140856641

Frequently Asked Questions

What is the IUPAC name of methyl (5R,8R,9S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dioxo-9-trimethylsilyloxy-1,7-dioxaspiro[4.4]nonane-9-carboxylate?
The IUPAC name of methyl (5R,8R,9S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dioxo-9-trimethylsilyloxy-1,7-dioxaspiro[4.4]nonane-9-carboxylate (CID 10745648) is methyl (5R,8R,9S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dioxo-9-trimethylsilyloxy-1,7-dioxaspiro[4.4]nonane-9-carboxylate.
What is the SMILES notation for methyl (5R,8R,9S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dioxo-9-trimethylsilyloxy-1,7-dioxaspiro[4.4]nonane-9-carboxylate?
The canonical SMILES for methyl (5R,8R,9S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dioxo-9-trimethylsilyloxy-1,7-dioxaspiro[4.4]nonane-9-carboxylate is COC(=O)[C@]1(O[Si](C)(C)C)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(=O)[C@@]12CCC(=O)O2.
What is the InChIKey of methyl (5R,8R,9S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dioxo-9-trimethylsilyloxy-1,7-dioxaspiro[4.4]nonane-9-carboxylate?
The InChIKey is PFDKQHBRJILUNT-LDVROUIZSA-N. The full InChI is InChI=1S/C29H38O8Si2/c1-27(2,3)39(21-14-10-8-11-15-21,22-16-12-9-13-17-22)34-20-23-29(26(32)33-4,37-38(5,6)7)28(25(31)35-23)19-18-24(30)36-28/h8-17,23H,18-20H2,1-7H3/t23-,28+,29-/m1/s1.
What are the key properties of methyl (5R,8R,9S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dioxo-9-trimethylsilyloxy-1,7-dioxaspiro[4.4]nonane-9-carboxylate?
methyl (5R,8R,9S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dioxo-9-trimethylsilyloxy-1,7-dioxaspiro[4.4]nonane-9-carboxylate has a molecular weight of 570.79 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,8R,9S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dioxo-9-trimethylsilyloxy-1,7-dioxaspiro[4.4]nonane-9-carboxylate is sourced from PubChem (CID 10745648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).