[(1S,2S,6R,10S,11R,13S,14R,15R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-methylbutanoate

C31H50O7Si — CID 165111663

IUPAC[(1S,2S,6R,10S,11R,13S,14R,15R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@@]12[C@H](O)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO[Si](C)(C)C(C)(C)C)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
InChIInChI=1S/C31H50O7Si/c1-12-17(2)26(34)38-31-23(28(31,8)9)21-14-20(16-37-39(10,11)27(5,6)7)15-29(35)22(13-18(3)24(29)32)30(21,36)19(4)25(31)33/h13-14,17,19,21-23,25,33,35-36H,12,15-16H2,1-11H3/t17-,19+,21-,22+,23+,25+,29+,30+,31+/m0/s1
InChIKeyMWAQTUPPPAPUMA-CPGFGIDQSA-N
MW562.82 g/mol
LogP4.56
Rot. Bonds6

About [(1S,2S,6R,10S,11R,13S,14R,15R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-methylbutanoate

[(1S,2S,6R,10S,11R,13S,14R,15R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-methylbutanoate (PubChem CID 165111663) has the molecular formula C31H50O7Si and a molecular weight of 562.82 g/mol. Its IUPAC name is [(1S,2S,6R,10S,11R,13S,14R,15R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(1S,2S,6R,10S,11R,13S,14R,15R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-methylbutanoate
PubChem CID165111663
Molecular FormulaC31H50O7Si
Molecular Weight562.82 g/mol
Exact Mass562.33
IUPAC Name[(1S,2S,6R,10S,11R,13S,14R,15R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@@]12[C@H](O)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO[Si](C)(C)C(C)(C)C)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
InChIInChI=1S/C31H50O7Si/c1-12-17(2)26(34)38-31-23(28(31,8)9)21-14-20(16-37-39(10,11)27(5,6)7)15-29(35)22(13-18(3)24(29)32)30(21,36)19(4)25(31)33/h13-14,17,19,21-23,25,33,35-36H,12,15-16H2,1-11H3/t17-,19+,21-,22+,23+,25+,29+,30+,31+/m0/s1
InChIKeyMWAQTUPPPAPUMA-CPGFGIDQSA-N
XLogP4.56
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.82
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2S,6R,10S,11R,13S,14R,15R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R,10S,11R,13S,14R,15R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-methylbutanoate?
The IUPAC name of [(1S,2S,6R,10S,11R,13S,14R,15R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-methylbutanoate (CID 165111663) is [(1S,2S,6R,10S,11R,13S,14R,15R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-methylbutanoate.
What is the SMILES notation for [(1S,2S,6R,10S,11R,13S,14R,15R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-methylbutanoate?
The canonical SMILES for [(1S,2S,6R,10S,11R,13S,14R,15R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)O[C@@]12[C@H](O)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO[Si](C)(C)C(C)(C)C)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C.
What is the InChIKey of [(1S,2S,6R,10S,11R,13S,14R,15R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-methylbutanoate?
The InChIKey is MWAQTUPPPAPUMA-CPGFGIDQSA-N. The full InChI is InChI=1S/C31H50O7Si/c1-12-17(2)26(34)38-31-23(28(31,8)9)21-14-20(16-37-39(10,11)27(5,6)7)15-29(35)22(13-18(3)24(29)32)30(21,36)19(4)25(31)33/h13-14,17,19,21-23,25,33,35-36H,12,15-16H2,1-11H3/t17-,19+,21-,22+,23+,25+,29+,30+,31+/m0/s1.
What are the key properties of [(1S,2S,6R,10S,11R,13S,14R,15R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-methylbutanoate?
[(1S,2S,6R,10S,11R,13S,14R,15R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-methylbutanoate has a molecular weight of 562.82 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6R,10S,11R,13S,14R,15R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-methylbutanoate is sourced from PubChem (CID 165111663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).