(1S,5R,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,6,7,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one

C27H46O3Si — CID 157243661

IUPAC(1S,5R,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,6,7,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one
SMILESCC1=C[C@]23C(=O)[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](C)[C@]2(O)C1)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C27H46O3Si/c1-15-13-26-16(2)12-19-21(25(19,8)9)20(23(26)28)22(30-31(10,11)24(5,6)7)17(3)18(4)27(26,29)14-15/h13,16-22,29H,12,14H2,1-11H3/t16-,17-,18-,19-,20-,21-,22-,26+,27-/m1/s1
InChIKeyDDXRJZHRTAFFOC-YCEHKYAPSA-N
MW446.75 g/mol
LogP6.23
Rot. Bonds2

About (1S,5R,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,6,7,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one

(1S,5R,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,6,7,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one (PubChem CID 157243661) has the molecular formula C27H46O3Si and a molecular weight of 446.75 g/mol. Its IUPAC name is (1S,5R,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,6,7,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one.

Molecular Properties

Compound Name(1S,5R,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,6,7,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one
PubChem CID157243661
Molecular FormulaC27H46O3Si
Molecular Weight446.75 g/mol
Exact Mass446.32
IUPAC Name(1S,5R,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,6,7,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one
SMILESCC1=C[C@]23C(=O)[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](C)[C@]2(O)C1)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C27H46O3Si/c1-15-13-26-16(2)12-19-21(25(19,8)9)20(23(26)28)22(30-31(10,11)24(5,6)7)17(3)18(4)27(26,29)14-15/h13,16-22,29H,12,14H2,1-11H3/t16-,17-,18-,19-,20-,21-,22-,26+,27-/m1/s1
InChIKeyDDXRJZHRTAFFOC-YCEHKYAPSA-N
XLogP6.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.75
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,5R,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,6,7,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,6,7,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one?
The IUPAC name of (1S,5R,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,6,7,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one (CID 157243661) is (1S,5R,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,6,7,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one.
What is the SMILES notation for (1S,5R,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,6,7,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one?
The canonical SMILES for (1S,5R,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,6,7,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one is CC1=C[C@]23C(=O)[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](C)[C@]2(O)C1)[C@H]1[C@@H](C[C@H]3C)C1(C)C.
What is the InChIKey of (1S,5R,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,6,7,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one?
The InChIKey is DDXRJZHRTAFFOC-YCEHKYAPSA-N. The full InChI is InChI=1S/C27H46O3Si/c1-15-13-26-16(2)12-19-21(25(19,8)9)20(23(26)28)22(30-31(10,11)24(5,6)7)17(3)18(4)27(26,29)14-15/h13,16-22,29H,12,14H2,1-11H3/t16-,17-,18-,19-,20-,21-,22-,26+,27-/m1/s1.
What are the key properties of (1S,5R,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,6,7,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one?
(1S,5R,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,6,7,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one has a molecular weight of 446.75 g/mol, XLogP of 6.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,6,7,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one is sourced from PubChem (CID 157243661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).