diethyl 2-[(3S)-3-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]dodecyl]-2-methylpropanedioate

C30H60O6Si — CID 11307301

IUPACdiethyl 2-[(3S)-3-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]dodecyl]-2-methylpropanedioate
SMILESCCCCCCCCC[C@](O)(CCC(C)(C(=O)OCC)C(=O)OCC)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C30H60O6Si/c1-11-14-15-16-17-18-19-20-30(33,23-36-37(24(4)5,25(6)7)26(8)9)22-21-29(10,27(31)34-12-2)28(32)35-13-3/h24-26,33H,11-23H2,1-10H3/t30-/m0/s1
InChIKeyKEYHPYIDILZKOO-PMERELPUSA-N
MW544.89 g/mol
LogP7.96
Rot. Bonds21

About diethyl 2-[(3S)-3-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]dodecyl]-2-methylpropanedioate

diethyl 2-[(3S)-3-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]dodecyl]-2-methylpropanedioate (PubChem CID 11307301) has the molecular formula C30H60O6Si and a molecular weight of 544.89 g/mol. Its IUPAC name is diethyl 2-[(3S)-3-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]dodecyl]-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(3S)-3-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]dodecyl]-2-methylpropanedioate
PubChem CID11307301
Molecular FormulaC30H60O6Si
Molecular Weight544.89 g/mol
Exact Mass544.42
IUPAC Namediethyl 2-[(3S)-3-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]dodecyl]-2-methylpropanedioate
SMILESCCCCCCCCC[C@](O)(CCC(C)(C(=O)OCC)C(=O)OCC)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C30H60O6Si/c1-11-14-15-16-17-18-19-20-30(33,23-36-37(24(4)5,25(6)7)26(8)9)22-21-29(10,27(31)34-12-2)28(32)35-13-3/h24-26,33H,11-23H2,1-10H3/t30-/m0/s1
InChIKeyKEYHPYIDILZKOO-PMERELPUSA-N
XLogP7.96
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.89
LogP ≤ 57.96
H-Bond Donors ≤ 51
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'}

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Related Compounds

(2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoic acid
CID 54577710
(2R,3S,5R,6R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoic acid
CID 54578144
dimethyl (2R,5S)-5-butyl-2-[2-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]oxolane-3,3-dicarboxylate
CID 101526185
tert-butyl (1R)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-3,7-dimethyl-2-oxocyclononane-1-carboxylate
CID 135013937
(2R,3S,5R,6R,8R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6,8-trimethyl-5-triethylsilyloxynonanoic acid
CID 135043551
(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2,3-dihydroxypropyl]-3,5-dimethyloxan-2-one
CID 11290514
tert-butyl (3S,5S,6S,7S,8S)-9-butoxy-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-4,4,6,8-tetramethylnonanoate
CID 89756605
4-Tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethyl)cyclohexane-1-carboxylic acid
CID 91535617
(2S,3S,4S,5R,8S,9S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethoxy-2,4,8-trimethyl-5-propanoyloxytridecanoic acid
CID 167346244
(3R,7S,9R)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyldecanoic acid
CID 10572505
tert-butyl (3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate
CID 10861332
ethyl (2R,3R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,4-trimethyl-5-trimethylsilyloxyheptanoate
CID 10863006

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3S)-3-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]dodecyl]-2-methylpropanedioate?
The IUPAC name of diethyl 2-[(3S)-3-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]dodecyl]-2-methylpropanedioate (CID 11307301) is diethyl 2-[(3S)-3-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]dodecyl]-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-[(3S)-3-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]dodecyl]-2-methylpropanedioate?
The canonical SMILES for diethyl 2-[(3S)-3-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]dodecyl]-2-methylpropanedioate is CCCCCCCCC[C@](O)(CCC(C)(C(=O)OCC)C(=O)OCC)CO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of diethyl 2-[(3S)-3-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]dodecyl]-2-methylpropanedioate?
The InChIKey is KEYHPYIDILZKOO-PMERELPUSA-N. The full InChI is InChI=1S/C30H60O6Si/c1-11-14-15-16-17-18-19-20-30(33,23-36-37(24(4)5,25(6)7)26(8)9)22-21-29(10,27(31)34-12-2)28(32)35-13-3/h24-26,33H,11-23H2,1-10H3/t30-/m0/s1.
What are the key properties of diethyl 2-[(3S)-3-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]dodecyl]-2-methylpropanedioate?
diethyl 2-[(3S)-3-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]dodecyl]-2-methylpropanedioate has a molecular weight of 544.89 g/mol, XLogP of 7.96, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3S)-3-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]dodecyl]-2-methylpropanedioate is sourced from PubChem (CID 11307301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).