1-[[[(3,4-dihydroxy-2-oxobutyl)-dimethylsilyl]oxy-[1-[hydroxy(dimethyl)silyl]ethyl]-trimethylsilyloxysilyl]oxy-dimethylsilyl]-3-hydroxy-3-(hydroxymethyl)nonadecan-2-one

C35H78O10Si5 — CID 168866494

IUPAC1-[[[(3,4-dihydroxy-2-oxobutyl)-dimethylsilyl]oxy-[1-[hydroxy(dimethyl)silyl]ethyl]-trimethylsilyloxysilyl]oxy-dimethylsilyl]-3-hydroxy-3-(hydroxymethyl)nonadecan-2-one
SMILESCCCCCCCCCCCCCCCCC(O)(CO)C(=O)C[Si](C)(C)O[Si](O[Si](C)(C)C)(O[Si](C)(C)CC(=O)C(O)CO)C(C)[Si](C)(C)O
InChIInChI=1S/C35H78O10Si5/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-35(41,30-37)34(40)29-48(8,9)45-50(43-46(3,4)5,31(2)49(10,11)42)44-47(6,7)28-33(39)32(38)27-36/h31-32,36-38,41-42H,12-30H2,1-11H3
InChIKeyNDGOXCBXNQRIHE-UHFFFAOYSA-N
MW799.43 g/mol
LogP7.43
Rot. Bonds31

About 1-[[[(3,4-dihydroxy-2-oxobutyl)-dimethylsilyl]oxy-[1-[hydroxy(dimethyl)silyl]ethyl]-trimethylsilyloxysilyl]oxy-dimethylsilyl]-3-hydroxy-3-(hydroxymethyl)nonadecan-2-one

1-[[[(3,4-dihydroxy-2-oxobutyl)-dimethylsilyl]oxy-[1-[hydroxy(dimethyl)silyl]ethyl]-trimethylsilyloxysilyl]oxy-dimethylsilyl]-3-hydroxy-3-(hydroxymethyl)nonadecan-2-one (PubChem CID 168866494) has the molecular formula C35H78O10Si5 and a molecular weight of 799.43 g/mol. Its IUPAC name is 1-[[[(3,4-dihydroxy-2-oxobutyl)-dimethylsilyl]oxy-[1-[hydroxy(dimethyl)silyl]ethyl]-trimethylsilyloxysilyl]oxy-dimethylsilyl]-3-hydroxy-3-(hydroxymethyl)nonadecan-2-one.

Molecular Properties

Compound Name1-[[[(3,4-dihydroxy-2-oxobutyl)-dimethylsilyl]oxy-[1-[hydroxy(dimethyl)silyl]ethyl]-trimethylsilyloxysilyl]oxy-dimethylsilyl]-3-hydroxy-3-(hydroxymethyl)nonadecan-2-one
PubChem CID168866494
Molecular FormulaC35H78O10Si5
Molecular Weight799.43 g/mol
Exact Mass798.44
IUPAC Name1-[[[(3,4-dihydroxy-2-oxobutyl)-dimethylsilyl]oxy-[1-[hydroxy(dimethyl)silyl]ethyl]-trimethylsilyloxysilyl]oxy-dimethylsilyl]-3-hydroxy-3-(hydroxymethyl)nonadecan-2-one
SMILESCCCCCCCCCCCCCCCCC(O)(CO)C(=O)C[Si](C)(C)O[Si](O[Si](C)(C)C)(O[Si](C)(C)CC(=O)C(O)CO)C(C)[Si](C)(C)O
InChIInChI=1S/C35H78O10Si5/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-35(41,30-37)34(40)29-48(8,9)45-50(43-46(3,4)5,31(2)49(10,11)42)44-47(6,7)28-33(39)32(38)27-36/h31-32,36-38,41-42H,12-30H2,1-11H3
InChIKeyNDGOXCBXNQRIHE-UHFFFAOYSA-N
XLogP7.43
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.43
LogP ≤ 57.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[[(3,4-dihydroxy-2-oxobutyl)-dimethylsilyl]oxy-[1-[hydroxy(dimethyl)silyl]ethyl]-trimethylsilyloxysilyl]oxy-dimethylsilyl]-3-hydroxy-3-(hydroxymethyl)nonadecan-2-one?
The IUPAC name of 1-[[[(3,4-dihydroxy-2-oxobutyl)-dimethylsilyl]oxy-[1-[hydroxy(dimethyl)silyl]ethyl]-trimethylsilyloxysilyl]oxy-dimethylsilyl]-3-hydroxy-3-(hydroxymethyl)nonadecan-2-one (CID 168866494) is 1-[[[(3,4-dihydroxy-2-oxobutyl)-dimethylsilyl]oxy-[1-[hydroxy(dimethyl)silyl]ethyl]-trimethylsilyloxysilyl]oxy-dimethylsilyl]-3-hydroxy-3-(hydroxymethyl)nonadecan-2-one.
What is the SMILES notation for 1-[[[(3,4-dihydroxy-2-oxobutyl)-dimethylsilyl]oxy-[1-[hydroxy(dimethyl)silyl]ethyl]-trimethylsilyloxysilyl]oxy-dimethylsilyl]-3-hydroxy-3-(hydroxymethyl)nonadecan-2-one?
The canonical SMILES for 1-[[[(3,4-dihydroxy-2-oxobutyl)-dimethylsilyl]oxy-[1-[hydroxy(dimethyl)silyl]ethyl]-trimethylsilyloxysilyl]oxy-dimethylsilyl]-3-hydroxy-3-(hydroxymethyl)nonadecan-2-one is CCCCCCCCCCCCCCCCC(O)(CO)C(=O)C[Si](C)(C)O[Si](O[Si](C)(C)C)(O[Si](C)(C)CC(=O)C(O)CO)C(C)[Si](C)(C)O.
What is the InChIKey of 1-[[[(3,4-dihydroxy-2-oxobutyl)-dimethylsilyl]oxy-[1-[hydroxy(dimethyl)silyl]ethyl]-trimethylsilyloxysilyl]oxy-dimethylsilyl]-3-hydroxy-3-(hydroxymethyl)nonadecan-2-one?
The InChIKey is NDGOXCBXNQRIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H78O10Si5/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-35(41,30-37)34(40)29-48(8,9)45-50(43-46(3,4)5,31(2)49(10,11)42)44-47(6,7)28-33(39)32(38)27-36/h31-32,36-38,41-42H,12-30H2,1-11H3.
What are the key properties of 1-[[[(3,4-dihydroxy-2-oxobutyl)-dimethylsilyl]oxy-[1-[hydroxy(dimethyl)silyl]ethyl]-trimethylsilyloxysilyl]oxy-dimethylsilyl]-3-hydroxy-3-(hydroxymethyl)nonadecan-2-one?
1-[[[(3,4-dihydroxy-2-oxobutyl)-dimethylsilyl]oxy-[1-[hydroxy(dimethyl)silyl]ethyl]-trimethylsilyloxysilyl]oxy-dimethylsilyl]-3-hydroxy-3-(hydroxymethyl)nonadecan-2-one has a molecular weight of 799.43 g/mol, XLogP of 7.43, 31 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[(3,4-dihydroxy-2-oxobutyl)-dimethylsilyl]oxy-[1-[hydroxy(dimethyl)silyl]ethyl]-trimethylsilyloxysilyl]oxy-dimethylsilyl]-3-hydroxy-3-(hydroxymethyl)nonadecan-2-one is sourced from PubChem (CID 168866494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).