ditert-butyl (2S,3S)-3-[(2R,3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxooxolan-2-yl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate

C38H68O12Si2 — CID 11331733

IUPACditert-butyl (2S,3S)-3-[(2R,3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxooxolan-2-yl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@H]1OC2(CCCC2)O[C@]1(C(=O)OC(C)(C)C)[C@]1(C(=O)OC(C)(C)C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H68O12Si2/c1-31(2,3)44-28(40)26-38(30(42)47-33(7,8)9,50-36(43-26)22-20-21-23-36)37(29(41)46-32(4,5)6)25(49-52(18,19)35(13,14)15)24(27(39)45-37)48-51(16,17)34(10,11)12/h24-26H,20-23H2,1-19H3/t24-,25-,26-,37+,38-/m1/s1
InChIKeyMJAJQSNTZNHTSC-IQIXFFLVSA-N
MW773.12 g/mol
LogP7.51
Rot. Bonds8

About ditert-butyl (2S,3S)-3-[(2R,3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxooxolan-2-yl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate

ditert-butyl (2S,3S)-3-[(2R,3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxooxolan-2-yl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate (PubChem CID 11331733) has the molecular formula C38H68O12Si2 and a molecular weight of 773.12 g/mol. Its IUPAC name is ditert-butyl (2S,3S)-3-[(2R,3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxooxolan-2-yl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S,3S)-3-[(2R,3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxooxolan-2-yl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate
PubChem CID11331733
Molecular FormulaC38H68O12Si2
Molecular Weight773.12 g/mol
Exact Mass772.42
IUPAC Nameditert-butyl (2S,3S)-3-[(2R,3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxooxolan-2-yl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@H]1OC2(CCCC2)O[C@]1(C(=O)OC(C)(C)C)[C@]1(C(=O)OC(C)(C)C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H68O12Si2/c1-31(2,3)44-28(40)26-38(30(42)47-33(7,8)9,50-36(43-26)22-20-21-23-36)37(29(41)46-32(4,5)6)25(49-52(18,19)35(13,14)15)24(27(39)45-37)48-51(16,17)34(10,11)12/h24-26H,20-23H2,1-19H3/t24-,25-,26-,37+,38-/m1/s1
InChIKeyMJAJQSNTZNHTSC-IQIXFFLVSA-N
XLogP7.51
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.12
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ditert-butyl (2S,3S)-3-[(2R,3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxooxolan-2-yl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate with MolForge

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Related Compounds

methyl (4R,5S)-5-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-triethylsilyloxypropan-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11539292
methyl 2-[(3aR,6aR)-6a-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxopropyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-oxoacetate
CID 135077773
2,2:5,6-Di-O-isopropylidene-2-C-hydroxymethyl-D-glucono-1,4-lactone
CID 139067157
dimethyl (4R,5R)-2,2-dimethyl-4-(3-triethylsilyloxybutyl)-1,3-dioxolane-4,5-dicarboxylate
CID 155932018
dimethyl (5R)-4-hydroxy-2,2-dimethyl-5-(3-triethylsilyloxybutyl)-1,3-dioxolane-4,5-dicarboxylate
CID 155932020
(5S)-5-[(2R,5S)-5-[(2R,3R,4R,5R)-5-[(2S,3S,4R)-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentanoyl]-3-methyl-4-triethylsilyloxyoxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one
CID 11017530
dimethyl (4S,5S)-4-[(1R)-1-[(4R,5R)-2,2-diethyl-5-formyl-1,3-dioxolan-4-yl]-2-ethoxy-2-oxo-1-trimethylsilyloxyethyl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 11124472
(2'S,3aS,4S,6aR)-2'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[3a,6a-dihydrofuro[3,4-d][1,3]dioxole-4,1'-cyclopentane]-6-one
CID 11186941
trimethyl (1S,2R,5S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate
CID 11464633
methyl (2S,3S,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolane-2-carboxylate
CID 11762710
dimethyl (2S)-2-[(4R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-4-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxolan-4-yl]-3-oxobutanedioate
CID 11767301
methyl (4S,5R)-5-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 15449429

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,3S)-3-[(2R,3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxooxolan-2-yl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate?
The IUPAC name of ditert-butyl (2S,3S)-3-[(2R,3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxooxolan-2-yl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate (CID 11331733) is ditert-butyl (2S,3S)-3-[(2R,3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxooxolan-2-yl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S,3S)-3-[(2R,3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxooxolan-2-yl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate?
The canonical SMILES for ditert-butyl (2S,3S)-3-[(2R,3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxooxolan-2-yl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate is CC(C)(C)OC(=O)[C@H]1OC2(CCCC2)O[C@]1(C(=O)OC(C)(C)C)[C@]1(C(=O)OC(C)(C)C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ditert-butyl (2S,3S)-3-[(2R,3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxooxolan-2-yl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate?
The InChIKey is MJAJQSNTZNHTSC-IQIXFFLVSA-N. The full InChI is InChI=1S/C38H68O12Si2/c1-31(2,3)44-28(40)26-38(30(42)47-33(7,8)9,50-36(43-26)22-20-21-23-36)37(29(41)46-32(4,5)6)25(49-52(18,19)35(13,14)15)24(27(39)45-37)48-51(16,17)34(10,11)12/h24-26H,20-23H2,1-19H3/t24-,25-,26-,37+,38-/m1/s1.
What are the key properties of ditert-butyl (2S,3S)-3-[(2R,3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxooxolan-2-yl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate?
ditert-butyl (2S,3S)-3-[(2R,3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxooxolan-2-yl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate has a molecular weight of 773.12 g/mol, XLogP of 7.51, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,3S)-3-[(2R,3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxooxolan-2-yl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate is sourced from PubChem (CID 11331733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).