(1'S,11'S,15'S,16'S,19'R)-19'-hydroxy-5,5,11'-trimethyl-5'-(2-trimethylsilylethynyl)spiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-12'-one

C35H48O4Si — CID 22842749

IUPAC(1'S,11'S,15'S,16'S,19'R)-19'-hydroxy-5,5,11'-trimethyl-5'-(2-trimethylsilylethynyl)spiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-12'-one
SMILESCC1(C)COC2(CC[C@@]34Cc5cc(C#C[Si](C)(C)C)ccc5C5C[C@]6(C)C(=O)CC[C@H]6C(CC[C@@]3(O)C2)C54)OC1
InChIInChI=1S/C35H48O4Si/c1-31(2)21-38-35(39-22-31)15-14-33-18-24-17-23(12-16-40(4,5)6)7-8-25(24)27-19-32(3)28(9-10-29(32)36)26(30(27)33)11-13-34(33,37)20-35/h7-8,17,26-28,30,37H,9-11,13-15,18-22H2,1-6H3/t26?,27?,28-,30?,32-,33-,34+/m0/s1
InChIKeyHBYRNGWRXPSPHV-RDISFPIYSA-N
MW560.85 g/mol
LogP6.64
Rot. Bonds

About (1'S,11'S,15'S,16'S,19'R)-19'-hydroxy-5,5,11'-trimethyl-5'-(2-trimethylsilylethynyl)spiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-12'-one

(1'S,11'S,15'S,16'S,19'R)-19'-hydroxy-5,5,11'-trimethyl-5'-(2-trimethylsilylethynyl)spiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-12'-one (PubChem CID 22842749) has the molecular formula C35H48O4Si and a molecular weight of 560.85 g/mol. Its IUPAC name is (1'S,11'S,15'S,16'S,19'R)-19'-hydroxy-5,5,11'-trimethyl-5'-(2-trimethylsilylethynyl)spiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-12'-one.

Molecular Properties

Compound Name(1'S,11'S,15'S,16'S,19'R)-19'-hydroxy-5,5,11'-trimethyl-5'-(2-trimethylsilylethynyl)spiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-12'-one
PubChem CID22842749
Molecular FormulaC35H48O4Si
Molecular Weight560.85 g/mol
Exact Mass560.33
IUPAC Name(1'S,11'S,15'S,16'S,19'R)-19'-hydroxy-5,5,11'-trimethyl-5'-(2-trimethylsilylethynyl)spiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-12'-one
SMILESCC1(C)COC2(CC[C@@]34Cc5cc(C#C[Si](C)(C)C)ccc5C5C[C@]6(C)C(=O)CC[C@H]6C(CC[C@@]3(O)C2)C54)OC1
InChIInChI=1S/C35H48O4Si/c1-31(2)21-38-35(39-22-31)15-14-33-18-24-17-23(12-16-40(4,5)6)7-8-25(24)27-19-32(3)28(9-10-29(32)36)26(30(27)33)11-13-34(33,37)20-35/h7-8,17,26-28,30,37H,9-11,13-15,18-22H2,1-6H3/t26?,27?,28-,30?,32-,33-,34+/m0/s1
InChIKeyHBYRNGWRXPSPHV-RDISFPIYSA-N
XLogP6.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.85
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1'S,11'S,15'S,16'S,19'R)-19'-hydroxy-5,5,11'-trimethyl-5'-(2-trimethylsilylethynyl)spiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-12'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,11'S,15'S,16'S,19'R)-19'-hydroxy-5,5,11'-trimethyl-5'-(2-trimethylsilylethynyl)spiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-12'-one?
The IUPAC name of (1'S,11'S,15'S,16'S,19'R)-19'-hydroxy-5,5,11'-trimethyl-5'-(2-trimethylsilylethynyl)spiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-12'-one (CID 22842749) is (1'S,11'S,15'S,16'S,19'R)-19'-hydroxy-5,5,11'-trimethyl-5'-(2-trimethylsilylethynyl)spiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-12'-one.
What is the SMILES notation for (1'S,11'S,15'S,16'S,19'R)-19'-hydroxy-5,5,11'-trimethyl-5'-(2-trimethylsilylethynyl)spiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-12'-one?
The canonical SMILES for (1'S,11'S,15'S,16'S,19'R)-19'-hydroxy-5,5,11'-trimethyl-5'-(2-trimethylsilylethynyl)spiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-12'-one is CC1(C)COC2(CC[C@@]34Cc5cc(C#C[Si](C)(C)C)ccc5C5C[C@]6(C)C(=O)CC[C@H]6C(CC[C@@]3(O)C2)C54)OC1.
What is the InChIKey of (1'S,11'S,15'S,16'S,19'R)-19'-hydroxy-5,5,11'-trimethyl-5'-(2-trimethylsilylethynyl)spiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-12'-one?
The InChIKey is HBYRNGWRXPSPHV-RDISFPIYSA-N. The full InChI is InChI=1S/C35H48O4Si/c1-31(2)21-38-35(39-22-31)15-14-33-18-24-17-23(12-16-40(4,5)6)7-8-25(24)27-19-32(3)28(9-10-29(32)36)26(30(27)33)11-13-34(33,37)20-35/h7-8,17,26-28,30,37H,9-11,13-15,18-22H2,1-6H3/t26?,27?,28-,30?,32-,33-,34+/m0/s1.
What are the key properties of (1'S,11'S,15'S,16'S,19'R)-19'-hydroxy-5,5,11'-trimethyl-5'-(2-trimethylsilylethynyl)spiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-12'-one?
(1'S,11'S,15'S,16'S,19'R)-19'-hydroxy-5,5,11'-trimethyl-5'-(2-trimethylsilylethynyl)spiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-12'-one has a molecular weight of 560.85 g/mol, XLogP of 6.64, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,11'S,15'S,16'S,19'R)-19'-hydroxy-5,5,11'-trimethyl-5'-(2-trimethylsilylethynyl)spiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-12'-one is sourced from PubChem (CID 22842749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).