methyl (2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-dodecyl-3-oxooxolane-2-carboxylate

C31H62O6Si2 — CID 135020846

IUPACmethyl (2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-dodecyl-3-oxooxolane-2-carboxylate
SMILESCCCCCCCCCCCC[C@@]1(C(=O)OC)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=O
InChIInChI=1S/C31H62O6Si2/c1-13-14-15-16-17-18-19-20-21-22-23-31(28(33)34-8)27(32)26(37-39(11,12)30(5,6)7)25(36-31)24-35-38(9,10)29(2,3)4/h25-26H,13-24H2,1-12H3/t25-,26-,31-/m1/s1
InChIKeyCOGPZZVFRYEYRT-KQECVKDNSA-N
MW587.00 g/mol
LogP8.59
Rot. Bonds17

About methyl (2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-dodecyl-3-oxooxolane-2-carboxylate

methyl (2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-dodecyl-3-oxooxolane-2-carboxylate (PubChem CID 135020846) has the molecular formula C31H62O6Si2 and a molecular weight of 587.00 g/mol. Its IUPAC name is methyl (2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-dodecyl-3-oxooxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-dodecyl-3-oxooxolane-2-carboxylate
PubChem CID135020846
Molecular FormulaC31H62O6Si2
Molecular Weight587.00 g/mol
Exact Mass586.41
IUPAC Namemethyl (2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-dodecyl-3-oxooxolane-2-carboxylate
SMILESCCCCCCCCCCCC[C@@]1(C(=O)OC)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=O
InChIInChI=1S/C31H62O6Si2/c1-13-14-15-16-17-18-19-20-21-22-23-31(28(33)34-8)27(32)26(37-39(11,12)30(5,6)7)25(36-31)24-35-38(9,10)29(2,3)4/h25-26H,13-24H2,1-12H3/t25-,26-,31-/m1/s1
InChIKeyCOGPZZVFRYEYRT-KQECVKDNSA-N
XLogP8.59
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.00
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl (2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-dodecyl-3-oxooxolane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(5S)-5-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-5-methyloxolan-2-one
CID 11013732
methyl 2-[(2S,3R,4R,5S,6S)-2-acetyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]acetate
CID 23631142
methyl (2S)-2-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-(2-oxobutyl)oxan-2-yl]-2-methoxyacetate
CID 25170448
dimethyl (2R,5S)-5-butyl-2-[2-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]oxolane-3,3-dicarboxylate
CID 101526185
dimethyl (2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-dodecyl-3-hydroxyoxolane-2,3-dicarboxylate
CID 135020847
methyl (2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-undecyloxolane-2-carboxylate
CID 135029963
Dimethyl 2-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-(3-triethylsilyloxybutyl)butanedioate
CID 155931918
dimethyl (4R,5R)-2,2-dimethyl-4-(3-triethylsilyloxybutyl)-1,3-dioxolane-4,5-dicarboxylate
CID 155932018
methyl (2S,3S,4R,5S,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-4,6-dimethyl-7-oxoheptanoate
CID 10027982
(4R,6S,7R,8S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethoxy-4,10-dimethyl-2,3-dioxo-11-tri(propan-2-yl)silyloxyundecanoic acid
CID 22855821
[4-[Tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)oxan-3-yl] acetate
CID 59917219
methyl (2S,3R,4R,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-4,6-dimethyl-7-oxoheptanoate
CID 89198256

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-dodecyl-3-oxooxolane-2-carboxylate?
The IUPAC name of methyl (2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-dodecyl-3-oxooxolane-2-carboxylate (CID 135020846) is methyl (2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-dodecyl-3-oxooxolane-2-carboxylate.
What is the SMILES notation for methyl (2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-dodecyl-3-oxooxolane-2-carboxylate?
The canonical SMILES for methyl (2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-dodecyl-3-oxooxolane-2-carboxylate is CCCCCCCCCCCC[C@@]1(C(=O)OC)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C1=O.
What is the InChIKey of methyl (2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-dodecyl-3-oxooxolane-2-carboxylate?
The InChIKey is COGPZZVFRYEYRT-KQECVKDNSA-N. The full InChI is InChI=1S/C31H62O6Si2/c1-13-14-15-16-17-18-19-20-21-22-23-31(28(33)34-8)27(32)26(37-39(11,12)30(5,6)7)25(36-31)24-35-38(9,10)29(2,3)4/h25-26H,13-24H2,1-12H3/t25-,26-,31-/m1/s1.
What are the key properties of methyl (2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-dodecyl-3-oxooxolane-2-carboxylate?
methyl (2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-dodecyl-3-oxooxolane-2-carboxylate has a molecular weight of 587.00 g/mol, XLogP of 8.59, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-dodecyl-3-oxooxolane-2-carboxylate is sourced from PubChem (CID 135020846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).