(2R,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylhept-6-enoic acid

C20H42O4Si2 — CID 25146383

IUPAC(2R,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylhept-6-enoic acid
SMILESC=C[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H42O4Si2/c1-13-16(23-25(9,10)19(3,4)5)14-17(15(2)18(21)22)24-26(11,12)20(6,7)8/h13,15-17H,1,14H2,2-12H3,(H,21,22)/t15-,16-,17+/m1/s1
InChIKeyQWOVEPHXTZTBLD-ZACQAIPSSA-N
MW402.72 g/mol
LogP6.06
Rot. Bonds9

About (2R,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylhept-6-enoic acid

(2R,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylhept-6-enoic acid (PubChem CID 25146383) has the molecular formula C20H42O4Si2 and a molecular weight of 402.72 g/mol. Its IUPAC name is (2R,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylhept-6-enoic acid.

Molecular Properties

Compound Name(2R,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylhept-6-enoic acid
PubChem CID25146383
Molecular FormulaC20H42O4Si2
Molecular Weight402.72 g/mol
Exact Mass402.26
IUPAC Name(2R,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylhept-6-enoic acid
SMILESC=C[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H42O4Si2/c1-13-16(23-25(9,10)19(3,4)5)14-17(15(2)18(21)22)24-26(11,12)20(6,7)8/h13,15-17H,1,14H2,2-12H3,(H,21,22)/t15-,16-,17+/m1/s1
InChIKeyQWOVEPHXTZTBLD-ZACQAIPSSA-N
XLogP6.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.72
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylhept-6-enoic acid
CID 11682821
methyl (3R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhept-6-enoate
CID 139257724
methyl (E,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-iodo-2-methylhept-6-enoate
CID 155934416
3,5-Bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoic acid
CID 11058201
2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-triethylsilyloxycyclopent-2-en-1-yl]butanoic acid
CID 22843940
Ethyl 3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoate
CID 85350934
(2R)-2-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methylpent-4-enoic acid
CID 87599877
2-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methylpent-4-enoic acid
CID 87600197
(E,2R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyloct-6-enoic acid
CID 88043975
(E,2R,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyloct-6-enoic acid
CID 88043991
(E,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyloct-6-enoic acid
CID 88098805
(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyloct-6-enoic acid
CID 88098807

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylhept-6-enoic acid?
The IUPAC name of (2R,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylhept-6-enoic acid (CID 25146383) is (2R,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylhept-6-enoic acid.
What is the SMILES notation for (2R,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylhept-6-enoic acid?
The canonical SMILES for (2R,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylhept-6-enoic acid is C=C[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylhept-6-enoic acid?
The InChIKey is QWOVEPHXTZTBLD-ZACQAIPSSA-N. The full InChI is InChI=1S/C20H42O4Si2/c1-13-16(23-25(9,10)19(3,4)5)14-17(15(2)18(21)22)24-26(11,12)20(6,7)8/h13,15-17H,1,14H2,2-12H3,(H,21,22)/t15-,16-,17+/m1/s1.
What are the key properties of (2R,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylhept-6-enoic acid?
(2R,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylhept-6-enoic acid has a molecular weight of 402.72 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylhept-6-enoic acid is sourced from PubChem (CID 25146383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).