(6R)-6-[(4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-one

C21H40O5Si — CID 11582113

IUPAC(6R)-6-[(4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-one
SMILESCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1[C@H]1CCCC(=O)O1
InChIInChI=1S/C21H40O5Si/c1-9-10-12-16(26-27(7,8)20(2,3)4)19-18(24-21(5,6)25-19)15-13-11-14-17(22)23-15/h15-16,18-19H,9-14H2,1-8H3/t15-,16+,18-,19-/m1/s1
InChIKeyVRKXUXPGEVFARI-UKBAYJJMSA-N
MW400.63 g/mol
LogP5.18
Rot. Bonds7

About (6R)-6-[(4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-one

(6R)-6-[(4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-one (PubChem CID 11582113) has the molecular formula C21H40O5Si and a molecular weight of 400.63 g/mol. Its IUPAC name is (6R)-6-[(4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-one.

Molecular Properties

Compound Name(6R)-6-[(4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-one
PubChem CID11582113
Molecular FormulaC21H40O5Si
Molecular Weight400.63 g/mol
Exact Mass400.26
IUPAC Name(6R)-6-[(4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-one
SMILESCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1[C@H]1CCCC(=O)O1
InChIInChI=1S/C21H40O5Si/c1-9-10-12-16(26-27(7,8)20(2,3)4)19-18(24-21(5,6)25-19)15-13-11-14-17(22)23-15/h15-16,18-19H,9-14H2,1-8H3/t15-,16+,18-,19-/m1/s1
InChIKeyVRKXUXPGEVFARI-UKBAYJJMSA-N
XLogP5.18
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.63
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

ethyl 3-[(4R,5R)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-trimethylsilyloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 15596056
ethyl 3-[(4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 44515757
6-[2-(tert-Butyldimethylsilanyloxy)ethyl]-5-(2-methoxyethoxymethoxy)tetrahydropyran-2-one
CID 46894692
3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-oxobutyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate
CID 178184687
Glycerol, 1-hexadecanoate, DTBS
CID 523755
Glycerol, 2-hexadecanoate, DTBS
CID 523757
methyl 3-[(2R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]propanoate
CID 54165815
(3aR,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,5'-oxolane]-2'-one
CID 58766078
Methyl 3-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]propanoate
CID 67690442
[(2S,3S,4S,5R,6R)-2-[[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylperoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate
CID 173709835
(6S,8S,9S,10S)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-8-methyl-1,7-dioxaspiro[5.5]undecan-2-one
CID 10527289
(5R)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxolan-2-one
CID 10568450

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-one?
The IUPAC name of (6R)-6-[(4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-one (CID 11582113) is (6R)-6-[(4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-one.
What is the SMILES notation for (6R)-6-[(4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-one?
The canonical SMILES for (6R)-6-[(4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-one is CCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1[C@H]1CCCC(=O)O1.
What is the InChIKey of (6R)-6-[(4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-one?
The InChIKey is VRKXUXPGEVFARI-UKBAYJJMSA-N. The full InChI is InChI=1S/C21H40O5Si/c1-9-10-12-16(26-27(7,8)20(2,3)4)19-18(24-21(5,6)25-19)15-13-11-14-17(22)23-15/h15-16,18-19H,9-14H2,1-8H3/t15-,16+,18-,19-/m1/s1.
What are the key properties of (6R)-6-[(4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-one?
(6R)-6-[(4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-one has a molecular weight of 400.63 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-one is sourced from PubChem (CID 11582113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).