(1S,5R,9S,13R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3,6,10,10,13-hexamethyl-2,4-dioxatricyclo[7.3.1.05,13]tridec-6-en-8-one

C24H42O4Si — CID 11729526

IUPAC(1S,5R,9S,13R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3,6,10,10,13-hexamethyl-2,4-dioxatricyclo[7.3.1.05,13]tridec-6-en-8-one
SMILESCC1=CC(=O)[C@H]2C(C)(C)CC[C@@H]3OC(C)(C)O[C@@]1(CO[Si](C)(C)C(C)(C)C)[C@@]32C
InChIInChI=1S/C24H42O4Si/c1-16-14-17(25)19-21(5,6)13-12-18-23(19,9)24(16,28-22(7,8)27-18)15-26-29(10,11)20(2,3)4/h14,18-19H,12-13,15H2,1-11H3/t18-,19-,23-,24+/m0/s1
InChIKeyTZCDHNAAEUBGOM-CVKIWWORSA-N
MW422.68 g/mol
LogP5.87
Rot. Bonds3

About (1S,5R,9S,13R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3,6,10,10,13-hexamethyl-2,4-dioxatricyclo[7.3.1.05,13]tridec-6-en-8-one

(1S,5R,9S,13R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3,6,10,10,13-hexamethyl-2,4-dioxatricyclo[7.3.1.05,13]tridec-6-en-8-one (PubChem CID 11729526) has the molecular formula C24H42O4Si and a molecular weight of 422.68 g/mol. Its IUPAC name is (1S,5R,9S,13R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3,6,10,10,13-hexamethyl-2,4-dioxatricyclo[7.3.1.05,13]tridec-6-en-8-one.

Molecular Properties

Compound Name(1S,5R,9S,13R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3,6,10,10,13-hexamethyl-2,4-dioxatricyclo[7.3.1.05,13]tridec-6-en-8-one
PubChem CID11729526
Molecular FormulaC24H42O4Si
Molecular Weight422.68 g/mol
Exact Mass422.29
IUPAC Name(1S,5R,9S,13R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3,6,10,10,13-hexamethyl-2,4-dioxatricyclo[7.3.1.05,13]tridec-6-en-8-one
SMILESCC1=CC(=O)[C@H]2C(C)(C)CC[C@@H]3OC(C)(C)O[C@@]1(CO[Si](C)(C)C(C)(C)C)[C@@]32C
InChIInChI=1S/C24H42O4Si/c1-16-14-17(25)19-21(5,6)13-12-18-23(19,9)24(16,28-22(7,8)27-18)15-26-29(10,11)20(2,3)4/h14,18-19H,12-13,15H2,1-11H3/t18-,19-,23-,24+/m0/s1
InChIKeyTZCDHNAAEUBGOM-CVKIWWORSA-N
XLogP5.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.68
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,5R,9S,13R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3,6,10,10,13-hexamethyl-2,4-dioxatricyclo[7.3.1.05,13]tridec-6-en-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,9S,13R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3,6,10,10,13-hexamethyl-2,4-dioxatricyclo[7.3.1.05,13]tridec-6-en-8-one?
The IUPAC name of (1S,5R,9S,13R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3,6,10,10,13-hexamethyl-2,4-dioxatricyclo[7.3.1.05,13]tridec-6-en-8-one (CID 11729526) is (1S,5R,9S,13R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3,6,10,10,13-hexamethyl-2,4-dioxatricyclo[7.3.1.05,13]tridec-6-en-8-one.
What is the SMILES notation for (1S,5R,9S,13R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3,6,10,10,13-hexamethyl-2,4-dioxatricyclo[7.3.1.05,13]tridec-6-en-8-one?
The canonical SMILES for (1S,5R,9S,13R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3,6,10,10,13-hexamethyl-2,4-dioxatricyclo[7.3.1.05,13]tridec-6-en-8-one is CC1=CC(=O)[C@H]2C(C)(C)CC[C@@H]3OC(C)(C)O[C@@]1(CO[Si](C)(C)C(C)(C)C)[C@@]32C.
What is the InChIKey of (1S,5R,9S,13R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3,6,10,10,13-hexamethyl-2,4-dioxatricyclo[7.3.1.05,13]tridec-6-en-8-one?
The InChIKey is TZCDHNAAEUBGOM-CVKIWWORSA-N. The full InChI is InChI=1S/C24H42O4Si/c1-16-14-17(25)19-21(5,6)13-12-18-23(19,9)24(16,28-22(7,8)27-18)15-26-29(10,11)20(2,3)4/h14,18-19H,12-13,15H2,1-11H3/t18-,19-,23-,24+/m0/s1.
What are the key properties of (1S,5R,9S,13R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3,6,10,10,13-hexamethyl-2,4-dioxatricyclo[7.3.1.05,13]tridec-6-en-8-one?
(1S,5R,9S,13R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3,6,10,10,13-hexamethyl-2,4-dioxatricyclo[7.3.1.05,13]tridec-6-en-8-one has a molecular weight of 422.68 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,9S,13R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3,6,10,10,13-hexamethyl-2,4-dioxatricyclo[7.3.1.05,13]tridec-6-en-8-one is sourced from PubChem (CID 11729526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).