(1S,8R,11R,14S,15S)-15-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-6-enyl]-11-hydroxy-8-(hydroxymethyl)-14-[(E)-oct-6-enyl]-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-diene-3,5-dione

C36H54O8Si — CID 11061259

IUPAC(1S,8R,11R,14S,15S)-15-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-6-enyl]-11-hydroxy-8-(hydroxymethyl)-14-[(E)-oct-6-enyl]-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-diene-3,5-dione
SMILESC/C=C/CCCCC[C@@H]1C=C2[C@]3(CO)CO[C@]2(O)[C@H](C2=C(C3)C(=O)OC2=O)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)CC/C=C/C
InChIInChI=1S/C36H54O8Si/c1-8-10-12-13-14-16-17-24-19-29-35(22-37)21-26-30(33(40)43-32(26)39)31(36(29,41)42-23-35)25(24)20-28(27(38)18-15-11-9-2)44-45(6,7)34(3,4)5/h8-11,19,24-25,28,31,37,41H,12-18,20-23H2,1-7H3/b10-8+,11-9+/t24-,25+,28-,31+,35-,36+/m1/s1
InChIKeyWKYWRUYCFKHBMB-HYQLYJPASA-N
MW642.91 g/mol
LogP6.49
Rot. Bonds15

About (1S,8R,11R,14S,15S)-15-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-6-enyl]-11-hydroxy-8-(hydroxymethyl)-14-[(E)-oct-6-enyl]-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-diene-3,5-dione

(1S,8R,11R,14S,15S)-15-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-6-enyl]-11-hydroxy-8-(hydroxymethyl)-14-[(E)-oct-6-enyl]-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-diene-3,5-dione (PubChem CID 11061259) has the molecular formula C36H54O8Si and a molecular weight of 642.91 g/mol. Its IUPAC name is (1S,8R,11R,14S,15S)-15-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-6-enyl]-11-hydroxy-8-(hydroxymethyl)-14-[(E)-oct-6-enyl]-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-diene-3,5-dione.

Molecular Properties

Compound Name(1S,8R,11R,14S,15S)-15-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-6-enyl]-11-hydroxy-8-(hydroxymethyl)-14-[(E)-oct-6-enyl]-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-diene-3,5-dione
PubChem CID11061259
Molecular FormulaC36H54O8Si
Molecular Weight642.91 g/mol
Exact Mass642.36
IUPAC Name(1S,8R,11R,14S,15S)-15-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-6-enyl]-11-hydroxy-8-(hydroxymethyl)-14-[(E)-oct-6-enyl]-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-diene-3,5-dione
SMILESC/C=C/CCCCC[C@@H]1C=C2[C@]3(CO)CO[C@]2(O)[C@H](C2=C(C3)C(=O)OC2=O)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)CC/C=C/C
InChIInChI=1S/C36H54O8Si/c1-8-10-12-13-14-16-17-24-19-29-35(22-37)21-26-30(33(40)43-32(26)39)31(36(29,41)42-23-35)25(24)20-28(27(38)18-15-11-9-2)44-45(6,7)34(3,4)5/h8-11,19,24-25,28,31,37,41H,12-18,20-23H2,1-7H3/b10-8+,11-9+/t24-,25+,28-,31+,35-,36+/m1/s1
InChIKeyWKYWRUYCFKHBMB-HYQLYJPASA-N
XLogP6.49
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.91
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,8R,11R,14S,15S)-15-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-6-enyl]-11-hydroxy-8-(hydroxymethyl)-14-[(E)-oct-6-enyl]-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-diene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8R,11R,14S,15S)-15-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-6-enyl]-11-hydroxy-8-(hydroxymethyl)-14-[(E)-oct-6-enyl]-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-diene-3,5-dione?
The IUPAC name of (1S,8R,11R,14S,15S)-15-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-6-enyl]-11-hydroxy-8-(hydroxymethyl)-14-[(E)-oct-6-enyl]-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-diene-3,5-dione (CID 11061259) is (1S,8R,11R,14S,15S)-15-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-6-enyl]-11-hydroxy-8-(hydroxymethyl)-14-[(E)-oct-6-enyl]-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-diene-3,5-dione.
What is the SMILES notation for (1S,8R,11R,14S,15S)-15-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-6-enyl]-11-hydroxy-8-(hydroxymethyl)-14-[(E)-oct-6-enyl]-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-diene-3,5-dione?
The canonical SMILES for (1S,8R,11R,14S,15S)-15-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-6-enyl]-11-hydroxy-8-(hydroxymethyl)-14-[(E)-oct-6-enyl]-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-diene-3,5-dione is C/C=C/CCCCC[C@@H]1C=C2[C@]3(CO)CO[C@]2(O)[C@H](C2=C(C3)C(=O)OC2=O)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)CC/C=C/C.
What is the InChIKey of (1S,8R,11R,14S,15S)-15-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-6-enyl]-11-hydroxy-8-(hydroxymethyl)-14-[(E)-oct-6-enyl]-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-diene-3,5-dione?
The InChIKey is WKYWRUYCFKHBMB-HYQLYJPASA-N. The full InChI is InChI=1S/C36H54O8Si/c1-8-10-12-13-14-16-17-24-19-29-35(22-37)21-26-30(33(40)43-32(26)39)31(36(29,41)42-23-35)25(24)20-28(27(38)18-15-11-9-2)44-45(6,7)34(3,4)5/h8-11,19,24-25,28,31,37,41H,12-18,20-23H2,1-7H3/b10-8+,11-9+/t24-,25+,28-,31+,35-,36+/m1/s1.
What are the key properties of (1S,8R,11R,14S,15S)-15-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-6-enyl]-11-hydroxy-8-(hydroxymethyl)-14-[(E)-oct-6-enyl]-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-diene-3,5-dione?
(1S,8R,11R,14S,15S)-15-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-6-enyl]-11-hydroxy-8-(hydroxymethyl)-14-[(E)-oct-6-enyl]-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-diene-3,5-dione has a molecular weight of 642.91 g/mol, XLogP of 6.49, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,11R,14S,15S)-15-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-6-enyl]-11-hydroxy-8-(hydroxymethyl)-14-[(E)-oct-6-enyl]-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-diene-3,5-dione is sourced from PubChem (CID 11061259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).