(3E,5S,6S,7S,9R,11E,13E,15S,16R)-6-[tert-butyl(dimethyl)silyl]oxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione

C26H44O4Si — CID 134845514

IUPAC(3E,5S,6S,7S,9R,11E,13E,15S,16R)-6-[tert-butyl(dimethyl)silyl]oxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
SMILESC[C@@H]1C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C(=O)O[C@H](C)[C@@H](C)/C=C/C=C/C1=O
InChIInChI=1S/C26H44O4Si/c1-18-13-11-12-14-23(27)20(3)17-21(4)25(30-31(9,10)26(6,7)8)19(2)15-16-24(28)29-22(18)5/h11-16,18-22,25H,17H2,1-10H3/b13-11+,14-12+,16-15+/t18-,19-,20+,21-,22+,25+/m0/s1
InChIKeyBSKJDCAKGFPGMU-IAFGNWHLSA-N
MW448.72 g/mol
LogP6.49
Rot. Bonds2

About (3E,5S,6S,7S,9R,11E,13E,15S,16R)-6-[tert-butyl(dimethyl)silyl]oxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione

(3E,5S,6S,7S,9R,11E,13E,15S,16R)-6-[tert-butyl(dimethyl)silyl]oxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione (PubChem CID 134845514) has the molecular formula C26H44O4Si and a molecular weight of 448.72 g/mol. Its IUPAC name is (3E,5S,6S,7S,9R,11E,13E,15S,16R)-6-[tert-butyl(dimethyl)silyl]oxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione.

Molecular Properties

Compound Name(3E,5S,6S,7S,9R,11E,13E,15S,16R)-6-[tert-butyl(dimethyl)silyl]oxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
PubChem CID134845514
Molecular FormulaC26H44O4Si
Molecular Weight448.72 g/mol
Exact Mass448.30
IUPAC Name(3E,5S,6S,7S,9R,11E,13E,15S,16R)-6-[tert-butyl(dimethyl)silyl]oxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
SMILESC[C@@H]1C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C(=O)O[C@H](C)[C@@H](C)/C=C/C=C/C1=O
InChIInChI=1S/C26H44O4Si/c1-18-13-11-12-14-23(27)20(3)17-21(4)25(30-31(9,10)26(6,7)8)19(2)15-16-24(28)29-22(18)5/h11-16,18-22,25H,17H2,1-10H3/b13-11+,14-12+,16-15+/t18-,19-,20+,21-,22+,25+/m0/s1
InChIKeyBSKJDCAKGFPGMU-IAFGNWHLSA-N
XLogP6.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.72
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E,5S,6S,7S,9R,11E,13E,15S,16R)-6-[tert-butyl(dimethyl)silyl]oxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione with MolForge

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Related Compounds

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CID 59912146
PGA1, methyl ester, trimethylsilyl ether
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(2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-14-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one
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ethyl (2E,4S,5S,6S,8R,10E,12E,14S,15R)-5-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-4,6,8,14-tetramethyl-9-oxohexadeca-2,10,12-trienoate
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methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]oxan-2-yl]-4-methylocta-2,4-dienoate
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Frequently Asked Questions

What is the IUPAC name of (3E,5S,6S,7S,9R,11E,13E,15S,16R)-6-[tert-butyl(dimethyl)silyl]oxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione?
The IUPAC name of (3E,5S,6S,7S,9R,11E,13E,15S,16R)-6-[tert-butyl(dimethyl)silyl]oxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione (CID 134845514) is (3E,5S,6S,7S,9R,11E,13E,15S,16R)-6-[tert-butyl(dimethyl)silyl]oxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione.
What is the SMILES notation for (3E,5S,6S,7S,9R,11E,13E,15S,16R)-6-[tert-butyl(dimethyl)silyl]oxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione?
The canonical SMILES for (3E,5S,6S,7S,9R,11E,13E,15S,16R)-6-[tert-butyl(dimethyl)silyl]oxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione is C[C@@H]1C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C(=O)O[C@H](C)[C@@H](C)/C=C/C=C/C1=O.
What is the InChIKey of (3E,5S,6S,7S,9R,11E,13E,15S,16R)-6-[tert-butyl(dimethyl)silyl]oxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione?
The InChIKey is BSKJDCAKGFPGMU-IAFGNWHLSA-N. The full InChI is InChI=1S/C26H44O4Si/c1-18-13-11-12-14-23(27)20(3)17-21(4)25(30-31(9,10)26(6,7)8)19(2)15-16-24(28)29-22(18)5/h11-16,18-22,25H,17H2,1-10H3/b13-11+,14-12+,16-15+/t18-,19-,20+,21-,22+,25+/m0/s1.
What are the key properties of (3E,5S,6S,7S,9R,11E,13E,15S,16R)-6-[tert-butyl(dimethyl)silyl]oxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione?
(3E,5S,6S,7S,9R,11E,13E,15S,16R)-6-[tert-butyl(dimethyl)silyl]oxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione has a molecular weight of 448.72 g/mol, XLogP of 6.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5S,6S,7S,9R,11E,13E,15S,16R)-6-[tert-butyl(dimethyl)silyl]oxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione is sourced from PubChem (CID 134845514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).