(1R,2R,3E,7S,11E,13S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one

C22H38O4Si — CID 11567395

IUPAC(1R,2R,3E,7S,11E,13S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
SMILESC[C@H]1CCC/C=C/[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@H](O)/C=C/C(=O)O1
InChIInChI=1S/C22H38O4Si/c1-16-10-8-7-9-11-17-14-18(26-27(5,6)22(2,3)4)15-19(17)20(23)12-13-21(24)25-16/h9,11-13,16-20,23H,7-8,10,14-15H2,1-6H3/b11-9+,13-12+/t16-,17+,18-,19+,20+/m0/s1
InChIKeyCXYBLCFMNFKSCC-OHOWTJHZSA-N
MW394.63 g/mol
LogP4.99
Rot. Bonds2

About (1R,2R,3E,7S,11E,13S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one

(1R,2R,3E,7S,11E,13S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one (PubChem CID 11567395) has the molecular formula C22H38O4Si and a molecular weight of 394.63 g/mol. Its IUPAC name is (1R,2R,3E,7S,11E,13S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one.

Molecular Properties

Compound Name(1R,2R,3E,7S,11E,13S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
PubChem CID11567395
Molecular FormulaC22H38O4Si
Molecular Weight394.63 g/mol
Exact Mass394.25
IUPAC Name(1R,2R,3E,7S,11E,13S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
SMILESC[C@H]1CCC/C=C/[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@H](O)/C=C/C(=O)O1
InChIInChI=1S/C22H38O4Si/c1-16-10-8-7-9-11-17-14-18(26-27(5,6)22(2,3)4)15-19(17)20(23)12-13-21(24)25-16/h9,11-13,16-20,23H,7-8,10,14-15H2,1-6H3/b11-9+,13-12+/t16-,17+,18-,19+,20+/m0/s1
InChIKeyCXYBLCFMNFKSCC-OHOWTJHZSA-N
XLogP4.99
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.63
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,3E,7S,11E,13S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3E,7S,11E,13S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
The IUPAC name of (1R,2R,3E,7S,11E,13S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one (CID 11567395) is (1R,2R,3E,7S,11E,13S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one.
What is the SMILES notation for (1R,2R,3E,7S,11E,13S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
The canonical SMILES for (1R,2R,3E,7S,11E,13S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one is C[C@H]1CCC/C=C/[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@H](O)/C=C/C(=O)O1.
What is the InChIKey of (1R,2R,3E,7S,11E,13S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
The InChIKey is CXYBLCFMNFKSCC-OHOWTJHZSA-N. The full InChI is InChI=1S/C22H38O4Si/c1-16-10-8-7-9-11-17-14-18(26-27(5,6)22(2,3)4)15-19(17)20(23)12-13-21(24)25-16/h9,11-13,16-20,23H,7-8,10,14-15H2,1-6H3/b11-9+,13-12+/t16-,17+,18-,19+,20+/m0/s1.
What are the key properties of (1R,2R,3E,7S,11E,13S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
(1R,2R,3E,7S,11E,13S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one has a molecular weight of 394.63 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3E,7S,11E,13S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one is sourced from PubChem (CID 11567395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).