(1S,4R,5S,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,6,7,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one

C27H46O3Si — CID 158303057

IUPAC(1S,4R,5S,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-4-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@@H]2[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C27H46O3Si/c1-14-13-27-15(2)12-18-21(26(18,8)9)19(24(27)29)23(30-31(10,11)25(5,6)7)17(4)16(3)20(27)22(14)28/h13,15-23,28H,12H2,1-11H3/t15-,16-,17-,18-,19-,20-,21-,22+,23-,27-/m1/s1
InChIKeyJVVPLPNIOLXHOL-DHESFCQTSA-N
MW446.75 g/mol
LogP6.08
Rot. Bonds2

About (1S,4R,5S,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,6,7,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one

(1S,4R,5S,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,6,7,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one (PubChem CID 158303057) has the molecular formula C27H46O3Si and a molecular weight of 446.75 g/mol. Its IUPAC name is (1S,4R,5S,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-4-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,4R,5S,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,6,7,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one
PubChem CID158303057
Molecular FormulaC27H46O3Si
Molecular Weight446.75 g/mol
Exact Mass446.32
IUPAC Name(1S,4R,5S,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-4-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@@H]2[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C27H46O3Si/c1-14-13-27-15(2)12-18-21(26(18,8)9)19(24(27)29)23(30-31(10,11)25(5,6)7)17(4)16(3)20(27)22(14)28/h13,15-23,28H,12H2,1-11H3/t15-,16-,17-,18-,19-,20-,21-,22+,23-,27-/m1/s1
InChIKeyJVVPLPNIOLXHOL-DHESFCQTSA-N
XLogP6.08
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 ≤ 56.08
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,4R,5S,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-4-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,4R,5S,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-4-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,4R,5S,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,6,7,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one (CID 158303057) is (1S,4R,5S,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-4-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,4R,5S,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-4-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,4R,5S,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-4-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@@H]2[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C.
What is the InChIKey of (1S,4R,5S,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,6,7,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one?
The InChIKey is JVVPLPNIOLXHOL-DHESFCQTSA-N. The full InChI is InChI=1S/C27H46O3Si/c1-14-13-27-15(2)12-18-21(26(18,8)9)19(24(27)29)23(30-31(10,11)25(5,6)7)17(4)16(3)20(27)22(14)28/h13,15-23,28H,12H2,1-11H3/t15-,16-,17-,18-,19-,20-,21-,22+,23-,27-/m1/s1.
What are the key properties of (1S,4R,5S,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,6,7,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one?
(1S,4R,5S,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-4-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 6.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-4-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 158303057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).