(1S,12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadecane-3,14-dione

C24H44O3Si — CID 11475338

IUPAC(1S,12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadecane-3,14-dione
SMILESCC(C)[C@@H]1[C@H]2CCCCCCCCC(=O)C[C@@H]1C(=O)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H44O3Si/c1-17(2)21-19-15-13-11-9-8-10-12-14-18(25)16-20(21)22(26)23(19)27-28(6,7)24(3,4)5/h17,19-21,23H,8-16H2,1-7H3/t19-,20+,21-,23-/m1/s1
InChIKeyKOZMYOTYWDEPNV-ADYITMSISA-N
MW408.70 g/mol
LogP6.56
Rot. Bonds3

About (1S,12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadecane-3,14-dione

(1S,12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadecane-3,14-dione (PubChem CID 11475338) has the molecular formula C24H44O3Si and a molecular weight of 408.70 g/mol. Its IUPAC name is (1S,12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadecane-3,14-dione.

Molecular Properties

Compound Name(1S,12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadecane-3,14-dione
PubChem CID11475338
Molecular FormulaC24H44O3Si
Molecular Weight408.70 g/mol
Exact Mass408.31
IUPAC Name(1S,12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadecane-3,14-dione
SMILESCC(C)[C@@H]1[C@H]2CCCCCCCCC(=O)C[C@@H]1C(=O)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H44O3Si/c1-17(2)21-19-15-13-11-9-8-10-12-14-18(25)16-20(21)22(26)23(19)27-28(6,7)24(3,4)5/h17,19-21,23H,8-16H2,1-7H3/t19-,20+,21-,23-/m1/s1
InChIKeyKOZMYOTYWDEPNV-ADYITMSISA-N
XLogP6.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.70
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,3aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one
CID 11231781
(3aS,4S,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-(trimethylsilyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 134879499
9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,3a,6,7,8,9,10a-octahydro-1H-cyclopenta[9]annulene-5,10-dione
CID 10570034
7-Butyl-5-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.1]heptan-2-one
CID 12537133
3-[2-[Tert-butyl(dimethyl)silyl]oxyethyl]-2-pentylcyclopentan-1-one
CID 16753961
(3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 57227006
2-[Tert-butyl(dimethyl)silyl]oxy-4-cyclopropylcyclopentan-1-one
CID 158025387
(2R,3R,3aS,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one
CID 10244907
(2S,3R,3aS,7S,7aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
CID 10334756
(2R,3R,3aS,7S,7aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
CID 10357243
(2S,3R,3aS,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one
CID 10470671
(3aS,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3,3a,4,5,6,7,8,9a-octahydro-1H-cyclopenta[8]annulen-9-one
CID 10592099

Frequently Asked Questions

What is the IUPAC name of (1S,12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadecane-3,14-dione?
The IUPAC name of (1S,12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadecane-3,14-dione (CID 11475338) is (1S,12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadecane-3,14-dione.
What is the SMILES notation for (1S,12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadecane-3,14-dione?
The canonical SMILES for (1S,12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadecane-3,14-dione is CC(C)[C@@H]1[C@H]2CCCCCCCCC(=O)C[C@@H]1C(=O)[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadecane-3,14-dione?
The InChIKey is KOZMYOTYWDEPNV-ADYITMSISA-N. The full InChI is InChI=1S/C24H44O3Si/c1-17(2)21-19-15-13-11-9-8-10-12-14-18(25)16-20(21)22(26)23(19)27-28(6,7)24(3,4)5/h17,19-21,23H,8-16H2,1-7H3/t19-,20+,21-,23-/m1/s1.
What are the key properties of (1S,12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadecane-3,14-dione?
(1S,12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadecane-3,14-dione has a molecular weight of 408.70 g/mol, XLogP of 6.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadecane-3,14-dione is sourced from PubChem (CID 11475338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).