(1R)-1-[(4R,5S)-5-[(6R)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol

C20H42O5Si — CID 44515761

IUPAC(1R)-1-[(4R,5S)-5-[(6R)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
SMILESC[C@H](CCCCC[C@@H]1OC(C)(C)O[C@@H]1[C@H](O)CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H42O5Si/c1-15(25-26(7,8)19(2,3)4)12-10-9-11-13-17-18(16(22)14-21)24-20(5,6)23-17/h15-18,21-22H,9-14H2,1-8H3/t15-,16-,17+,18-/m1/s1
InChIKeyBGEJESXRNPOZHY-ZJPYXAASSA-N
MW390.64 g/mol
LogP4.22
Rot. Bonds10

About (1R)-1-[(4R,5S)-5-[(6R)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol

(1R)-1-[(4R,5S)-5-[(6R)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol (PubChem CID 44515761) has the molecular formula C20H42O5Si and a molecular weight of 390.64 g/mol. Its IUPAC name is (1R)-1-[(4R,5S)-5-[(6R)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1R)-1-[(4R,5S)-5-[(6R)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
PubChem CID44515761
Molecular FormulaC20H42O5Si
Molecular Weight390.64 g/mol
Exact Mass390.28
IUPAC Name(1R)-1-[(4R,5S)-5-[(6R)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
SMILESC[C@H](CCCCC[C@@H]1OC(C)(C)O[C@@H]1[C@H](O)CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H42O5Si/c1-15(25-26(7,8)19(2,3)4)12-10-9-11-13-17-18(16(22)14-21)24-20(5,6)23-17/h15-18,21-22H,9-14H2,1-8H3/t15-,16-,17+,18-/m1/s1
InChIKeyBGEJESXRNPOZHY-ZJPYXAASSA-N
XLogP4.22
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.64
LogP ≤ 54.22
H-Bond Donors ≤ 52
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

(2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecoxybutan-2-ol
CID 11362793
2-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methoxy]octadecan-1-ol
CID 58426123
2-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methoxy]decan-1-ol
CID 58426131
1-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methoxy]octadecan-2-ol
CID 58426136
(2R,3S,4S,5R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]oxolane-2,3,4-triol
CID 11618400
3-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol
CID 25018437
(4S,5R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-ol
CID 25022950
3-[(4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol
CID 44515758
(2R)-11-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-ol
CID 56971425
(4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)undecan-1-ol
CID 57326346
[(4s,5s)-5-[(s)-3-(t-Butyldimethylsilyloxy)butyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 129843188
(4r,6r)-6-(t-Butyldimethylsilyloxy)-1-(1,3-dioxolan-2-yl)heptan-4-ol
CID 132279129

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4R,5S)-5-[(6R)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol?
The IUPAC name of (1R)-1-[(4R,5S)-5-[(6R)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol (CID 44515761) is (1R)-1-[(4R,5S)-5-[(6R)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol.
What is the SMILES notation for (1R)-1-[(4R,5S)-5-[(6R)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol?
The canonical SMILES for (1R)-1-[(4R,5S)-5-[(6R)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol is C[C@H](CCCCC[C@@H]1OC(C)(C)O[C@@H]1[C@H](O)CO)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R)-1-[(4R,5S)-5-[(6R)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol?
The InChIKey is BGEJESXRNPOZHY-ZJPYXAASSA-N. The full InChI is InChI=1S/C20H42O5Si/c1-15(25-26(7,8)19(2,3)4)12-10-9-11-13-17-18(16(22)14-21)24-20(5,6)23-17/h15-18,21-22H,9-14H2,1-8H3/t15-,16-,17+,18-/m1/s1.
What are the key properties of (1R)-1-[(4R,5S)-5-[(6R)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol?
(1R)-1-[(4R,5S)-5-[(6R)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol has a molecular weight of 390.64 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4R,5S)-5-[(6R)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol is sourced from PubChem (CID 44515761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).