(3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyoctadecan-2-one

C30H64O4Si2 — CID 132539411

IUPAC(3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyoctadecan-2-one
SMILESCCCCCCCCCCCCCC[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H64O4Si2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-26(31)28(34-36(10,11)30(5,6)7)27(32)25-33-35(8,9)29(2,3)4/h26,28,31H,12-25H2,1-11H3/t26-,28+/m0/s1
InChIKeyFIZDYXDZMAZJBO-XTEPFMGCSA-N
MW545.01 g/mol
LogP9.42
Rot. Bonds20

About (3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyoctadecan-2-one

(3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyoctadecan-2-one (PubChem CID 132539411) has the molecular formula C30H64O4Si2 and a molecular weight of 545.01 g/mol. Its IUPAC name is (3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyoctadecan-2-one.

Molecular Properties

Compound Name(3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyoctadecan-2-one
PubChem CID132539411
Molecular FormulaC30H64O4Si2
Molecular Weight545.01 g/mol
Exact Mass544.43
IUPAC Name(3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyoctadecan-2-one
SMILESCCCCCCCCCCCCCC[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H64O4Si2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-26(31)28(34-36(10,11)30(5,6)7)27(32)25-33-35(8,9)29(2,3)4/h26,28,31H,12-25H2,1-11H3/t26-,28+/m0/s1
InChIKeyFIZDYXDZMAZJBO-XTEPFMGCSA-N
XLogP9.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.01
LogP ≤ 59.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1,2,4-Trihydroxynonadecan-3-one
CID 53681616
1,2,4-Trihydroxyheptadecan-3-one
CID 54299859
1,2,4-Trihydroxyhenicosan-3-one
CID 54500779
(2S)-1,2,4-trihydroxynonadecan-3-one
CID 56628431
1,2,4-Trihydroxypentacosan-3-one
CID 123484099
(3R,4S)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadecan-2-one
CID 134846351
(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyoctanal
CID 135041140
methyl (2S,3R)-2-hydroxy-3-tri(propan-2-yl)silyloxydecanoate
CID 145996475
1,2,4-Trihydroxyoctadecan-3-one
CID 53821823
1,2,4-Trihydroxyhexadecan-3-one
CID 54212366
1-[Tert-butyl(dimethyl)silyl]-1,2,3-trihydroxynonadecan-4-one
CID 87183545
1-[Tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxynonadecan-4-one
CID 87709027

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyoctadecan-2-one?
The IUPAC name of (3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyoctadecan-2-one (CID 132539411) is (3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyoctadecan-2-one.
What is the SMILES notation for (3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyoctadecan-2-one?
The canonical SMILES for (3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyoctadecan-2-one is CCCCCCCCCCCCCC[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyoctadecan-2-one?
The InChIKey is FIZDYXDZMAZJBO-XTEPFMGCSA-N. The full InChI is InChI=1S/C30H64O4Si2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-26(31)28(34-36(10,11)30(5,6)7)27(32)25-33-35(8,9)29(2,3)4/h26,28,31H,12-25H2,1-11H3/t26-,28+/m0/s1.
What are the key properties of (3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyoctadecan-2-one?
(3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyoctadecan-2-one has a molecular weight of 545.01 g/mol, XLogP of 9.42, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyoctadecan-2-one is sourced from PubChem (CID 132539411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).