(2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enoic acid

C25H52O4Si2 — CID 10743091

IUPAC(2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enoic acid
SMILESC=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)C(=O)O
InChIInChI=1S/C25H52O4Si2/c1-15-16-22(28-30(13,14)25(10,11)12)20(8)23(21(9)24(26)27)29-31(17(2)3,18(4)5)19(6)7/h15,17-23H,1,16H2,2-14H3,(H,26,27)/t20-,21+,22-,23-/m1/s1
InChIKeyPTLIJOHJXKLMGN-KAOXLYBCSA-N
MW472.86 g/mol
LogP7.87
Rot. Bonds13

About (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enoic acid

(2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enoic acid (PubChem CID 10743091) has the molecular formula C25H52O4Si2 and a molecular weight of 472.86 g/mol. Its IUPAC name is (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enoic acid.

Molecular Properties

Compound Name(2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enoic acid
PubChem CID10743091
Molecular FormulaC25H52O4Si2
Molecular Weight472.86 g/mol
Exact Mass472.34
IUPAC Name(2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enoic acid
SMILESC=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)C(=O)O
InChIInChI=1S/C25H52O4Si2/c1-15-16-22(28-30(13,14)25(10,11)12)20(8)23(21(9)24(26)27)29-31(17(2)3,18(4)5)19(6)7/h15,17-23H,1,16H2,2-14H3,(H,26,27)/t20-,21+,22-,23-/m1/s1
InChIKeyPTLIJOHJXKLMGN-KAOXLYBCSA-N
XLogP7.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.86
LogP ≤ 57.87
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

(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid
CID 10280560
(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,4,6,8-tetramethyltridec-12-en-5-one
CID 18393301
(3R,4S,7S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethyldec-9-enoic acid
CID 10991561
(3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethyltridec-12-en-5-one
CID 11168534
(E,2R,3S,4S,6R,10R,11R)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,4,6,10-tetramethyltridec-8-enoic acid
CID 11478328
(2S,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylhept-6-enoic acid
CID 11682821
(5S,6S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoic acid
CID 16069439
(2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylnon-8-enoic acid
CID 24767554
(2R,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylhept-6-enoic acid
CID 25146383
(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid
CID 44254187
(5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoic acid
CID 134867138
(4S,6S)-4-hydroxy-6-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]oxan-2-one
CID 134918877

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enoic acid?
The IUPAC name of (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enoic acid (CID 10743091) is (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enoic acid.
What is the SMILES notation for (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enoic acid?
The canonical SMILES for (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enoic acid is C=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)C(=O)O.
What is the InChIKey of (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enoic acid?
The InChIKey is PTLIJOHJXKLMGN-KAOXLYBCSA-N. The full InChI is InChI=1S/C25H52O4Si2/c1-15-16-22(28-30(13,14)25(10,11)12)20(8)23(21(9)24(26)27)29-31(17(2)3,18(4)5)19(6)7/h15,17-23H,1,16H2,2-14H3,(H,26,27)/t20-,21+,22-,23-/m1/s1.
What are the key properties of (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enoic acid?
(2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enoic acid has a molecular weight of 472.86 g/mol, XLogP of 7.87, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enoic acid is sourced from PubChem (CID 10743091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).