1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-one

C23H46O4Si — CID 102368445

IUPAC1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-one
SMILESCCCCCCCCCC(=O)C[C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H46O4Si/c1-9-10-11-12-13-14-15-16-19(24)17-20-21(27-23(5,6)26-20)18-25-28(7,8)22(2,3)4/h20-21H,9-18H2,1-8H3/t20-,21-/m0/s1
InChIKeyBZYJOIREYCEZMX-SFTDATJTSA-N
MW414.70 g/mol
LogP6.63
Rot. Bonds13

About 1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-one

1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-one (PubChem CID 102368445) has the molecular formula C23H46O4Si and a molecular weight of 414.70 g/mol. Its IUPAC name is 1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-one.

Molecular Properties

Compound Name1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-one
PubChem CID102368445
Molecular FormulaC23H46O4Si
Molecular Weight414.70 g/mol
Exact Mass414.32
IUPAC Name1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-one
SMILESCCCCCCCCCC(=O)C[C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H46O4Si/c1-9-10-11-12-13-14-15-16-19(24)17-20-21(27-23(5,6)26-20)18-25-28(7,8)22(2,3)4/h20-21H,9-18H2,1-8H3/t20-,21-/m0/s1
InChIKeyBZYJOIREYCEZMX-SFTDATJTSA-N
XLogP6.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.70
LogP ≤ 56.63
H-Bond Donors ≤ 50
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

5-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxypentan-3-one
CID 134845826
1-[2-[2-[Tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxolan-2-yl]propan-2-one
CID 134856017
(2S,6S)-2-(1,3-dioxolan-2-ylmethyl)-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-4-one
CID 134931600
(2R,6S)-2-(1,3-dioxolan-2-ylmethyl)-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-4-one
CID 134931828
(4R)-4-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one
CID 134934693
(4S)-4-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one
CID 134934698
2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propanoyl-1,3-dioxolan-4-yl]propan-1-one
CID 162402950
8-t-Butyldimethylsilyloxy-1-(2,2-Dimethyl-1,3-Dioxolan-4-yl)-2-Hydroxyoctan-4-One
CID 10317308
(2R)-2-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pentan-3-one
CID 59071259
(7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-yl)decan-3-one
CID 153499438
(2R)-2-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhexan-3-one
CID 159714620
CID 170946192
CID 170946192

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-one?
The IUPAC name of 1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-one (CID 102368445) is 1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-one.
What is the SMILES notation for 1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-one?
The canonical SMILES for 1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-one is CCCCCCCCCC(=O)C[C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-one?
The InChIKey is BZYJOIREYCEZMX-SFTDATJTSA-N. The full InChI is InChI=1S/C23H46O4Si/c1-9-10-11-12-13-14-15-16-19(24)17-20-21(27-23(5,6)26-20)18-25-28(7,8)22(2,3)4/h20-21H,9-18H2,1-8H3/t20-,21-/m0/s1.
What are the key properties of 1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-one?
1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-one has a molecular weight of 414.70 g/mol, XLogP of 6.63, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-one is sourced from PubChem (CID 102368445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).