(3R,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxodec-9-enoic acid

C26H52O5Si2 — CID 58733753

IUPAC(3R,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxodec-9-enoic acid
SMILESC=C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H52O5Si2/c1-16-18(2)22(31-33(14,15)25(7,8)9)19(3)23(29)26(10,11)20(17-21(27)28)30-32(12,13)24(4,5)6/h16,18-20,22H,1,17H2,2-15H3,(H,27,28)/t18-,19+,20+,22-/m0/s1
InChIKeyRGACBPOYHRBHRW-HIUFNZKISA-N
MW500.87 g/mol
LogP7.30
Rot. Bonds12

About (3R,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxodec-9-enoic acid

(3R,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxodec-9-enoic acid (PubChem CID 58733753) has the molecular formula C26H52O5Si2 and a molecular weight of 500.87 g/mol. Its IUPAC name is (3R,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxodec-9-enoic acid.

Molecular Properties

Compound Name(3R,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxodec-9-enoic acid
PubChem CID58733753
Molecular FormulaC26H52O5Si2
Molecular Weight500.87 g/mol
Exact Mass500.34
IUPAC Name(3R,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxodec-9-enoic acid
SMILESC=C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H52O5Si2/c1-16-18(2)22(31-33(14,15)25(7,8)9)19(3)23(29)26(10,11)20(17-21(27)28)30-32(12,13)24(4,5)6/h16,18-20,22H,1,17H2,2-15H3,(H,27,28)/t18-,19+,20+,22-/m0/s1
InChIKeyRGACBPOYHRBHRW-HIUFNZKISA-N
XLogP7.30
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.87
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-5-oxo-3-(triethylsilyloxy)-4,4,6,8-tetramethyl-7-(2,2,2-trichloroethoxycarbonyloxy)-10-undecenoic acid
CID 11444554
(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)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyltridec-12-en-5-one
CID 11767431
(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
(2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylnon-8-enoic acid
CID 24767554
tert-butyl (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate
CID 71479496
2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1R,2S)-2-[(Z)-2-methoxyethenyl]-1-methylcyclopropyl]-4,4,6,8-tetramethyl-5-oxoundecanoate
CID 134875312
2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1R,2R)-2-[(Z)-2-methoxyethenyl]-1-methylcyclopropyl]-4,4,6,8-tetramethyl-5-oxoundecanoate
CID 134875434
2-trimethylsilylethyl (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(Z)-2-methoxyethenyl]-1-methylcyclopropyl]-4,4,6,8-tetramethyl-5-oxoundecanoate
CID 134875791
(2R,5S,6R,9R)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-2,6-dimethyltetradec-13-en-7-one
CID 134948846

Frequently Asked Questions

What is the IUPAC name of (3R,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxodec-9-enoic acid?
The IUPAC name of (3R,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxodec-9-enoic acid (CID 58733753) is (3R,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxodec-9-enoic acid.
What is the SMILES notation for (3R,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxodec-9-enoic acid?
The canonical SMILES for (3R,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxodec-9-enoic acid is C=C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxodec-9-enoic acid?
The InChIKey is RGACBPOYHRBHRW-HIUFNZKISA-N. The full InChI is InChI=1S/C26H52O5Si2/c1-16-18(2)22(31-33(14,15)25(7,8)9)19(3)23(29)26(10,11)20(17-21(27)28)30-32(12,13)24(4,5)6/h16,18-20,22H,1,17H2,2-15H3,(H,27,28)/t18-,19+,20+,22-/m0/s1.
What are the key properties of (3R,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxodec-9-enoic acid?
(3R,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxodec-9-enoic acid has a molecular weight of 500.87 g/mol, XLogP of 7.30, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxodec-9-enoic acid is sourced from PubChem (CID 58733753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).