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

C26H48O5Si — CID 10096197

IUPAC(E,2S,3R,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,8,10-pentamethyl-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@H](C)C(=O)O
InChIInChI=1S/C26H48O5Si/c1-13-17(3)24(31-32(11,12)26(8,9)10)20(6)22(27)18(4)14-16(2)15-19(5)23(28)21(7)25(29)30/h14,18-21,23-24,28H,3,13,15H2,1-2,4-12H3,(H,29,30)/b16-14+/t18-,19+,20-,21+,23-,24-/m1/s1
InChIKeyLAHDMSWKSYYCIY-FJKSSUFISA-N
MW468.75 g/mol
LogP6.24
Rot. Bonds13

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

(E,2S,3R,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,8,10-pentamethyl-12-methylidene-9-oxotetradec-6-enoic acid (PubChem CID 10096197) has the molecular formula C26H48O5Si and a molecular weight of 468.75 g/mol. Its IUPAC name is (E,2S,3R,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,8,10-pentamethyl-12-methylidene-9-oxotetradec-6-enoic acid.

Molecular Properties

Compound Name(E,2S,3R,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,8,10-pentamethyl-12-methylidene-9-oxotetradec-6-enoic acid
PubChem CID10096197
Molecular FormulaC26H48O5Si
Molecular Weight468.75 g/mol
Exact Mass468.33
IUPAC Name(E,2S,3R,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,8,10-pentamethyl-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@H](C)C(=O)O
InChIInChI=1S/C26H48O5Si/c1-13-17(3)24(31-32(11,12)26(8,9)10)20(6)22(27)18(4)14-16(2)15-19(5)23(28)21(7)25(29)30/h14,18-21,23-24,28H,3,13,15H2,1-2,4-12H3,(H,29,30)/b16-14+/t18-,19+,20-,21+,23-,24-/m1/s1
InChIKeyLAHDMSWKSYYCIY-FJKSSUFISA-N
XLogP6.24
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.75
LogP ≤ 56.24
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

Strasseriolide B
CID 156582944
Fusarisolin C
CID 146682893
Fusarisolin D
CID 146682894
Strasseriolide C
CID 156582945
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CID 162907800
(E,3R,4R,6R,10S)-4,6,10-triethyl-3,6-dihydroxy-8-methyltetradec-7-enoic acid
CID 162930736
(1S,2R,4Z,10E,14S)-2,14-dihydroxy-5,11-dimethyl-8-propan-2-ylidenecyclotetradeca-4,10-diene-1-carboxylic acid
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,3R,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,8,10-pentamethyl-12-methylidene-9-oxotetradec-6-enoic acid?
The IUPAC name of (E,2S,3R,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,8,10-pentamethyl-12-methylidene-9-oxotetradec-6-enoic acid (CID 10096197) is (E,2S,3R,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,8,10-pentamethyl-12-methylidene-9-oxotetradec-6-enoic acid.
What is the SMILES notation for (E,2S,3R,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,8,10-pentamethyl-12-methylidene-9-oxotetradec-6-enoic acid?
The canonical SMILES for (E,2S,3R,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,8,10-pentamethyl-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@H](C)C(=O)O.
What is the InChIKey of (E,2S,3R,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,8,10-pentamethyl-12-methylidene-9-oxotetradec-6-enoic acid?
The InChIKey is LAHDMSWKSYYCIY-FJKSSUFISA-N. The full InChI is InChI=1S/C26H48O5Si/c1-13-17(3)24(31-32(11,12)26(8,9)10)20(6)22(27)18(4)14-16(2)15-19(5)23(28)21(7)25(29)30/h14,18-21,23-24,28H,3,13,15H2,1-2,4-12H3,(H,29,30)/b16-14+/t18-,19+,20-,21+,23-,24-/m1/s1.
What are the key properties of (E,2S,3R,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,8,10-pentamethyl-12-methylidene-9-oxotetradec-6-enoic acid?
(E,2S,3R,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,8,10-pentamethyl-12-methylidene-9-oxotetradec-6-enoic acid has a molecular weight of 468.75 g/mol, XLogP of 6.24, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6,8,10-pentamethyl-12-methylidene-9-oxotetradec-6-enoic acid is sourced from PubChem (CID 10096197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).