(3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyltricyclo[7.4.1.01,6]tetradec-5-en-12-one

C21H36O3Si — CID 117069654

IUPAC(3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyltricyclo[7.4.1.01,6]tetradec-5-en-12-one
SMILESC[C@@H]1CC23CC(=O)CCC(CCC2=C[C@H]1O)C3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O3Si/c1-14-12-21-13-17(22)10-8-15(7-9-16(21)11-18(14)23)19(21)24-25(5,6)20(2,3)4/h11,14-15,18-19,23H,7-10,12-13H2,1-6H3/t14-,15?,18-,19?,21?/m1/s1
InChIKeyPZVSFGBNMDXBFH-PFSCGADYSA-N
MW364.60 g/mol
LogP4.85
Rot. Bonds2

About (3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyltricyclo[7.4.1.01,6]tetradec-5-en-12-one

(3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyltricyclo[7.4.1.01,6]tetradec-5-en-12-one (PubChem CID 117069654) has the molecular formula C21H36O3Si and a molecular weight of 364.60 g/mol. Its IUPAC name is (3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyltricyclo[7.4.1.01,6]tetradec-5-en-12-one.

Molecular Properties

Compound Name(3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyltricyclo[7.4.1.01,6]tetradec-5-en-12-one
PubChem CID117069654
Molecular FormulaC21H36O3Si
Molecular Weight364.60 g/mol
Exact Mass364.24
IUPAC Name(3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyltricyclo[7.4.1.01,6]tetradec-5-en-12-one
SMILESC[C@@H]1CC23CC(=O)CCC(CCC2=C[C@H]1O)C3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O3Si/c1-14-12-21-13-17(22)10-8-15(7-9-16(21)11-18(14)23)19(21)24-25(5,6)20(2,3)4/h11,14-15,18-19,23H,7-10,12-13H2,1-6H3/t14-,15?,18-,19?,21?/m1/s1
InChIKeyPZVSFGBNMDXBFH-PFSCGADYSA-N
XLogP4.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.60
LogP ≤ 54.85
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'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyltricyclo[7.4.1.01,6]tetradec-5-en-12-one?
The IUPAC name of (3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyltricyclo[7.4.1.01,6]tetradec-5-en-12-one (CID 117069654) is (3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyltricyclo[7.4.1.01,6]tetradec-5-en-12-one.
What is the SMILES notation for (3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyltricyclo[7.4.1.01,6]tetradec-5-en-12-one?
The canonical SMILES for (3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyltricyclo[7.4.1.01,6]tetradec-5-en-12-one is C[C@@H]1CC23CC(=O)CCC(CCC2=C[C@H]1O)C3O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyltricyclo[7.4.1.01,6]tetradec-5-en-12-one?
The InChIKey is PZVSFGBNMDXBFH-PFSCGADYSA-N. The full InChI is InChI=1S/C21H36O3Si/c1-14-12-21-13-17(22)10-8-15(7-9-16(21)11-18(14)23)19(21)24-25(5,6)20(2,3)4/h11,14-15,18-19,23H,7-10,12-13H2,1-6H3/t14-,15?,18-,19?,21?/m1/s1.
What are the key properties of (3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyltricyclo[7.4.1.01,6]tetradec-5-en-12-one?
(3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyltricyclo[7.4.1.01,6]tetradec-5-en-12-one has a molecular weight of 364.60 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyltricyclo[7.4.1.01,6]tetradec-5-en-12-one is sourced from PubChem (CID 117069654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).