dibutyl 2-[[(3R,6S)-6-(6-methoxy-6-oxohexoxy)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl]propanedioate

C33H66O11Si3 — CID 67475000

IUPACdibutyl 2-[[(3R,6S)-6-(6-methoxy-6-oxohexoxy)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl]propanedioate
SMILESCCCCOC(=O)C(CC1O[C@H](OCCCCCC(=O)OC)C(O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)C(=O)OCCCC
InChIInChI=1S/C33H66O11Si3/c1-13-15-21-38-31(35)25(32(36)39-22-16-14-2)24-26-28(42-45(4,5)6)29(43-46(7,8)9)30(44-47(10,11)12)33(41-26)40-23-19-17-18-20-27(34)37-3/h25-26,28-30,33H,13-24H2,1-12H3/t26?,28-,29?,30?,33+/m1/s1
InChIKeyBHHNJUAEKSBUQC-NZZLLMGASA-N
MW723.14 g/mol
LogP6.81
Rot. Bonds23

About dibutyl 2-[[(3R,6S)-6-(6-methoxy-6-oxohexoxy)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl]propanedioate

dibutyl 2-[[(3R,6S)-6-(6-methoxy-6-oxohexoxy)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl]propanedioate (PubChem CID 67475000) has the molecular formula C33H66O11Si3 and a molecular weight of 723.14 g/mol. Its IUPAC name is dibutyl 2-[[(3R,6S)-6-(6-methoxy-6-oxohexoxy)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl]propanedioate.

Molecular Properties

Compound Namedibutyl 2-[[(3R,6S)-6-(6-methoxy-6-oxohexoxy)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl]propanedioate
PubChem CID67475000
Molecular FormulaC33H66O11Si3
Molecular Weight723.14 g/mol
Exact Mass722.39
IUPAC Namedibutyl 2-[[(3R,6S)-6-(6-methoxy-6-oxohexoxy)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl]propanedioate
SMILESCCCCOC(=O)C(CC1O[C@H](OCCCCCC(=O)OC)C(O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)C(=O)OCCCC
InChIInChI=1S/C33H66O11Si3/c1-13-15-21-38-31(35)25(32(36)39-22-16-14-2)24-26-28(42-45(4,5)6)29(43-46(7,8)9)30(44-47(10,11)12)33(41-26)40-23-19-17-18-20-27(34)37-3/h25-26,28-30,33H,13-24H2,1-12H3/t26?,28-,29?,30?,33+/m1/s1
InChIKeyBHHNJUAEKSBUQC-NZZLLMGASA-N
XLogP6.81
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.14
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of dibutyl 2-[[(3R,6S)-6-(6-methoxy-6-oxohexoxy)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl]propanedioate?
The IUPAC name of dibutyl 2-[[(3R,6S)-6-(6-methoxy-6-oxohexoxy)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl]propanedioate (CID 67475000) is dibutyl 2-[[(3R,6S)-6-(6-methoxy-6-oxohexoxy)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl]propanedioate.
What is the SMILES notation for dibutyl 2-[[(3R,6S)-6-(6-methoxy-6-oxohexoxy)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl]propanedioate?
The canonical SMILES for dibutyl 2-[[(3R,6S)-6-(6-methoxy-6-oxohexoxy)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl]propanedioate is CCCCOC(=O)C(CC1O[C@H](OCCCCCC(=O)OC)C(O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)C(=O)OCCCC.
What is the InChIKey of dibutyl 2-[[(3R,6S)-6-(6-methoxy-6-oxohexoxy)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl]propanedioate?
The InChIKey is BHHNJUAEKSBUQC-NZZLLMGASA-N. The full InChI is InChI=1S/C33H66O11Si3/c1-13-15-21-38-31(35)25(32(36)39-22-16-14-2)24-26-28(42-45(4,5)6)29(43-46(7,8)9)30(44-47(10,11)12)33(41-26)40-23-19-17-18-20-27(34)37-3/h25-26,28-30,33H,13-24H2,1-12H3/t26?,28-,29?,30?,33+/m1/s1.
What are the key properties of dibutyl 2-[[(3R,6S)-6-(6-methoxy-6-oxohexoxy)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl]propanedioate?
dibutyl 2-[[(3R,6S)-6-(6-methoxy-6-oxohexoxy)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl]propanedioate has a molecular weight of 723.14 g/mol, XLogP of 6.81, 23 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-[[(3R,6S)-6-(6-methoxy-6-oxohexoxy)-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl]propanedioate is sourced from PubChem (CID 67475000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).