(E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6,8,10-tetramethyl-12-methylidene-9-oxotetradec-6-enoic acid

C27H50O5Si — CID 10254692

IUPAC(E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6,8,10-tetramethyl-12-methylidene-9-oxotetradec-6-enoic acid
SMILESC=C(CC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)[C@H](C)/C=C(\C)C[C@H](C)[C@H](O)C(CC)C(=O)O
InChIInChI=1S/C27H50O5Si/c1-13-18(4)25(32-33(11,12)27(8,9)10)21(7)23(28)19(5)15-17(3)16-20(6)24(29)22(14-2)26(30)31/h15,19-22,24-25,29H,4,13-14,16H2,1-3,5-12H3,(H,30,31)/b17-15+/t19-,20+,21-,22?,24+,25-/m1/s1
InChIKeyTVTJFKNBDZZRQS-FGQKWJBHSA-N
MW482.78 g/mol
LogP6.63
Rot. Bonds14

About (E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6,8,10-tetramethyl-12-methylidene-9-oxotetradec-6-enoic acid

(E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6,8,10-tetramethyl-12-methylidene-9-oxotetradec-6-enoic acid (PubChem CID 10254692) has the molecular formula C27H50O5Si and a molecular weight of 482.78 g/mol. Its IUPAC name is (E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6,8,10-tetramethyl-12-methylidene-9-oxotetradec-6-enoic acid.

Molecular Properties

Compound Name(E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6,8,10-tetramethyl-12-methylidene-9-oxotetradec-6-enoic acid
PubChem CID10254692
Molecular FormulaC27H50O5Si
Molecular Weight482.78 g/mol
Exact Mass482.34
IUPAC Name(E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6,8,10-tetramethyl-12-methylidene-9-oxotetradec-6-enoic acid
SMILESC=C(CC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)[C@H](C)/C=C(\C)C[C@H](C)[C@H](O)C(CC)C(=O)O
InChIInChI=1S/C27H50O5Si/c1-13-18(4)25(32-33(11,12)27(8,9)10)21(7)23(28)19(5)15-17(3)16-20(6)24(29)22(14-2)26(30)31/h15,19-22,24-25,29H,4,13-14,16H2,1-3,5-12H3,(H,30,31)/b17-15+/t19-,20+,21-,22?,24+,25-/m1/s1
InChIKeyTVTJFKNBDZZRQS-FGQKWJBHSA-N
XLogP6.63
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.78
LogP ≤ 56.63
H-Bond Donors ≤ 52
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

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Fusarisolin C
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Fusarisolin D
CID 146682894
Strasseriolide C
CID 156582945
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(E,3R,4R,6R,10S)-4,6,10-triethyl-3,6-dihydroxy-8-methyltetradec-7-enoic acid
CID 162930736
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CID 163188368
(2R)-2-[(2S,5S,7R,8E,10R,13S,14E,17S)-10-hydroxy-5,7,9,13,15,17-hexamethyl-12,18-dioxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid
CID 172470355
(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-hydroxy-4-methylpent-3-enyl]-3,5-dimethyloxan-2-one
CID 11291256
7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid
CID 18637019
(Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 70390069
methyl (E,2S,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enoate
CID 10477470

Frequently Asked Questions

What is the IUPAC name of (E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6,8,10-tetramethyl-12-methylidene-9-oxotetradec-6-enoic acid?
The IUPAC name of (E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6,8,10-tetramethyl-12-methylidene-9-oxotetradec-6-enoic acid (CID 10254692) is (E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6,8,10-tetramethyl-12-methylidene-9-oxotetradec-6-enoic acid.
What is the SMILES notation for (E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6,8,10-tetramethyl-12-methylidene-9-oxotetradec-6-enoic acid?
The canonical SMILES for (E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6,8,10-tetramethyl-12-methylidene-9-oxotetradec-6-enoic acid is C=C(CC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)[C@H](C)/C=C(\C)C[C@H](C)[C@H](O)C(CC)C(=O)O.
What is the InChIKey of (E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6,8,10-tetramethyl-12-methylidene-9-oxotetradec-6-enoic acid?
The InChIKey is TVTJFKNBDZZRQS-FGQKWJBHSA-N. The full InChI is InChI=1S/C27H50O5Si/c1-13-18(4)25(32-33(11,12)27(8,9)10)21(7)23(28)19(5)15-17(3)16-20(6)24(29)22(14-2)26(30)31/h15,19-22,24-25,29H,4,13-14,16H2,1-3,5-12H3,(H,30,31)/b17-15+/t19-,20+,21-,22?,24+,25-/m1/s1.
What are the key properties of (E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6,8,10-tetramethyl-12-methylidene-9-oxotetradec-6-enoic acid?
(E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6,8,10-tetramethyl-12-methylidene-9-oxotetradec-6-enoic acid has a molecular weight of 482.78 g/mol, XLogP of 6.63, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6,8,10-tetramethyl-12-methylidene-9-oxotetradec-6-enoic acid is sourced from PubChem (CID 10254692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).