(1R,4S,6R,7S,8S,14R)-6-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-4,7,14-trimethyltricyclo[5.4.3.01,8]tetradecane-3,9-dione

C25H42O3Si — CID 125036864

IUPAC(1R,4S,6R,7S,8S,14R)-6-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-4,7,14-trimethyltricyclo[5.4.3.01,8]tetradecane-3,9-dione
SMILESC=C[C@]1(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)[C@H](C)CC[C@@]3(CCC(=O)[C@@H]32)CC1=O
InChIInChI=1S/C25H42O3Si/c1-10-23(6)16-20(28-29(8,9)22(3,4)5)24(7)17(2)11-13-25(15-19(23)27)14-12-18(26)21(24)25/h10,17,20-21H,1,11-16H2,2-9H3/t17-,20-,21-,23-,24-,25-/m1/s1
InChIKeyZCOFQGMDQIWFAO-IWTVZHICSA-N
MW418.69 g/mol
LogP6.33
Rot. Bonds3

About (1R,4S,6R,7S,8S,14R)-6-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-4,7,14-trimethyltricyclo[5.4.3.01,8]tetradecane-3,9-dione

(1R,4S,6R,7S,8S,14R)-6-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-4,7,14-trimethyltricyclo[5.4.3.01,8]tetradecane-3,9-dione (PubChem CID 125036864) has the molecular formula C25H42O3Si and a molecular weight of 418.69 g/mol. Its IUPAC name is (1R,4S,6R,7S,8S,14R)-6-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-4,7,14-trimethyltricyclo[5.4.3.01,8]tetradecane-3,9-dione.

Molecular Properties

Compound Name(1R,4S,6R,7S,8S,14R)-6-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-4,7,14-trimethyltricyclo[5.4.3.01,8]tetradecane-3,9-dione
PubChem CID125036864
Molecular FormulaC25H42O3Si
Molecular Weight418.69 g/mol
Exact Mass418.29
IUPAC Name(1R,4S,6R,7S,8S,14R)-6-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-4,7,14-trimethyltricyclo[5.4.3.01,8]tetradecane-3,9-dione
SMILESC=C[C@]1(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)[C@H](C)CC[C@@]3(CCC(=O)[C@@H]32)CC1=O
InChIInChI=1S/C25H42O3Si/c1-10-23(6)16-20(28-29(8,9)22(3,4)5)24(7)17(2)11-13-25(15-19(23)27)14-12-18(26)21(24)25/h10,17,20-21H,1,11-16H2,2-9H3/t17-,20-,21-,23-,24-,25-/m1/s1
InChIKeyZCOFQGMDQIWFAO-IWTVZHICSA-N
XLogP6.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.69
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4S,6R,7S,8S,14R)-6-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-4,7,14-trimethyltricyclo[5.4.3.01,8]tetradecane-3,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,6R,7S,8S,14R)-6-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-4,7,14-trimethyltricyclo[5.4.3.01,8]tetradecane-3,9-dione?
The IUPAC name of (1R,4S,6R,7S,8S,14R)-6-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-4,7,14-trimethyltricyclo[5.4.3.01,8]tetradecane-3,9-dione (CID 125036864) is (1R,4S,6R,7S,8S,14R)-6-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-4,7,14-trimethyltricyclo[5.4.3.01,8]tetradecane-3,9-dione.
What is the SMILES notation for (1R,4S,6R,7S,8S,14R)-6-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-4,7,14-trimethyltricyclo[5.4.3.01,8]tetradecane-3,9-dione?
The canonical SMILES for (1R,4S,6R,7S,8S,14R)-6-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-4,7,14-trimethyltricyclo[5.4.3.01,8]tetradecane-3,9-dione is C=C[C@]1(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)[C@H](C)CC[C@@]3(CCC(=O)[C@@H]32)CC1=O.
What is the InChIKey of (1R,4S,6R,7S,8S,14R)-6-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-4,7,14-trimethyltricyclo[5.4.3.01,8]tetradecane-3,9-dione?
The InChIKey is ZCOFQGMDQIWFAO-IWTVZHICSA-N. The full InChI is InChI=1S/C25H42O3Si/c1-10-23(6)16-20(28-29(8,9)22(3,4)5)24(7)17(2)11-13-25(15-19(23)27)14-12-18(26)21(24)25/h10,17,20-21H,1,11-16H2,2-9H3/t17-,20-,21-,23-,24-,25-/m1/s1.
What are the key properties of (1R,4S,6R,7S,8S,14R)-6-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-4,7,14-trimethyltricyclo[5.4.3.01,8]tetradecane-3,9-dione?
(1R,4S,6R,7S,8S,14R)-6-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-4,7,14-trimethyltricyclo[5.4.3.01,8]tetradecane-3,9-dione has a molecular weight of 418.69 g/mol, XLogP of 6.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6R,7S,8S,14R)-6-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-4,7,14-trimethyltricyclo[5.4.3.01,8]tetradecane-3,9-dione is sourced from PubChem (CID 125036864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).