ethyl (4R,5S)-5-[(6R)-6-[tert-butyl(diphenyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C31H46O5Si — CID 11642220

IUPACethyl (4R,5S)-5-[(6R)-6-[tert-butyl(diphenyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCCOC(=O)[C@@H]1OC(C)(C)O[C@H]1CCCCC[C@@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H46O5Si/c1-8-33-29(32)28-27(34-31(6,7)35-28)23-17-9-12-18-24(2)36-37(30(3,4)5,25-19-13-10-14-20-25)26-21-15-11-16-22-26/h10-11,13-16,19-22,24,27-28H,8-9,12,17-18,23H2,1-7H3/t24-,27+,28-/m1/s1
InChIKeyKFBARGBFYAKZSF-FQLPYIGMSA-N
MW526.79 g/mol
LogP5.99
Rot. Bonds12

About ethyl (4R,5S)-5-[(6R)-6-[tert-butyl(diphenyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

ethyl (4R,5S)-5-[(6R)-6-[tert-butyl(diphenyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 11642220) has the molecular formula C31H46O5Si and a molecular weight of 526.79 g/mol. Its IUPAC name is ethyl (4R,5S)-5-[(6R)-6-[tert-butyl(diphenyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5S)-5-[(6R)-6-[tert-butyl(diphenyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID11642220
Molecular FormulaC31H46O5Si
Molecular Weight526.79 g/mol
Exact Mass526.31
IUPAC Nameethyl (4R,5S)-5-[(6R)-6-[tert-butyl(diphenyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCCOC(=O)[C@@H]1OC(C)(C)O[C@H]1CCCCC[C@@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H46O5Si/c1-8-33-29(32)28-27(34-31(6,7)35-28)23-17-9-12-18-24(2)36-37(30(3,4)5,25-19-13-10-14-20-25)26-21-15-11-16-22-26/h10-11,13-16,19-22,24,27-28H,8-9,12,17-18,23H2,1-7H3/t24-,27+,28-/m1/s1
InChIKeyKFBARGBFYAKZSF-FQLPYIGMSA-N
XLogP5.99
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.79
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-diphenyl-tetradecan-2-yloxysilane
CID 71344239
tert-butyl-[(2R)-hexan-2-yl]oxy-diphenylsilane
CID 134846417
ethyl (4R,5S)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxyundecyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 102230656
tert-butyl-[(2S)-5-iodopentan-2-yl]oxy-diphenylsilane
CID 122389486
ethyl (E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-4-oxooct-2-enoate
CID 11080652
(4S)-4-[tert-butyl(diphenyl)silyl]oxypentane-1-sulfonic acid
CID 172708913
tert-butyl-diphenyl-[(2S)-undec-10-en-2-yl]oxysilane
CID 11988597
(Z)-19-[tert-butyl(diphenyl)silyl]oxyicos-5-en-1-ol
CID 153316559
[(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexyl]-triphenylphosphanium bromide
CID 11802691
(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexanal
CID 24755231
(4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylic acid
CID 122173438
ethyl (3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 11978887

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5S)-5-[(6R)-6-[tert-butyl(diphenyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of ethyl (4R,5S)-5-[(6R)-6-[tert-butyl(diphenyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 11642220) is ethyl (4R,5S)-5-[(6R)-6-[tert-butyl(diphenyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for ethyl (4R,5S)-5-[(6R)-6-[tert-butyl(diphenyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for ethyl (4R,5S)-5-[(6R)-6-[tert-butyl(diphenyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is CCOC(=O)[C@@H]1OC(C)(C)O[C@H]1CCCCC[C@@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of ethyl (4R,5S)-5-[(6R)-6-[tert-butyl(diphenyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is KFBARGBFYAKZSF-FQLPYIGMSA-N. The full InChI is InChI=1S/C31H46O5Si/c1-8-33-29(32)28-27(34-31(6,7)35-28)23-17-9-12-18-24(2)36-37(30(3,4)5,25-19-13-10-14-20-25)26-21-15-11-16-22-26/h10-11,13-16,19-22,24,27-28H,8-9,12,17-18,23H2,1-7H3/t24-,27+,28-/m1/s1.
What are the key properties of ethyl (4R,5S)-5-[(6R)-6-[tert-butyl(diphenyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
ethyl (4R,5S)-5-[(6R)-6-[tert-butyl(diphenyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 526.79 g/mol, XLogP of 5.99, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5S)-5-[(6R)-6-[tert-butyl(diphenyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 11642220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).