(1S,7S,11S,13R)-7-[tert-butyl(dimethyl)silyl]oxy-13-(methoxymethoxy)tricyclo[6.5.1.011,14]tetradec-8(14)-en-4-one

C22H38O4Si — CID 102255724

IUPAC(1S,7S,11S,13R)-7-[tert-butyl(dimethyl)silyl]oxy-13-(methoxymethoxy)tricyclo[6.5.1.011,14]tetradec-8(14)-en-4-one
SMILESCOCO[C@@H]1C[C@@H]2CCC3=C2[C@@H]1CCC(=O)CC[C@@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H38O4Si/c1-22(2,3)27(5,6)26-19-12-9-16(23)8-11-18-20(25-14-24-4)13-15-7-10-17(19)21(15)18/h15,18-20H,7-14H2,1-6H3/t15-,18+,19-,20+/m0/s1
InChIKeyKPZLFEAAJHJXHX-JOCLIGHLSA-N
MW394.63 g/mol
LogP5.24
Rot. Bonds5

About (1S,7S,11S,13R)-7-[tert-butyl(dimethyl)silyl]oxy-13-(methoxymethoxy)tricyclo[6.5.1.011,14]tetradec-8(14)-en-4-one

(1S,7S,11S,13R)-7-[tert-butyl(dimethyl)silyl]oxy-13-(methoxymethoxy)tricyclo[6.5.1.011,14]tetradec-8(14)-en-4-one (PubChem CID 102255724) has the molecular formula C22H38O4Si and a molecular weight of 394.63 g/mol. Its IUPAC name is (1S,7S,11S,13R)-7-[tert-butyl(dimethyl)silyl]oxy-13-(methoxymethoxy)tricyclo[6.5.1.011,14]tetradec-8(14)-en-4-one.

Molecular Properties

Compound Name(1S,7S,11S,13R)-7-[tert-butyl(dimethyl)silyl]oxy-13-(methoxymethoxy)tricyclo[6.5.1.011,14]tetradec-8(14)-en-4-one
PubChem CID102255724
Molecular FormulaC22H38O4Si
Molecular Weight394.63 g/mol
Exact Mass394.25
IUPAC Name(1S,7S,11S,13R)-7-[tert-butyl(dimethyl)silyl]oxy-13-(methoxymethoxy)tricyclo[6.5.1.011,14]tetradec-8(14)-en-4-one
SMILESCOCO[C@@H]1C[C@@H]2CCC3=C2[C@@H]1CCC(=O)CC[C@@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H38O4Si/c1-22(2,3)27(5,6)26-19-12-9-16(23)8-11-18-20(25-14-24-4)13-15-7-10-17(19)21(15)18/h15,18-20H,7-14H2,1-6H3/t15-,18+,19-,20+/m0/s1
InChIKeyKPZLFEAAJHJXHX-JOCLIGHLSA-N
XLogP5.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.63
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,7S,11S,13R)-7-[tert-butyl(dimethyl)silyl]oxy-13-(methoxymethoxy)tricyclo[6.5.1.011,14]tetradec-8(14)-en-4-one?
The IUPAC name of (1S,7S,11S,13R)-7-[tert-butyl(dimethyl)silyl]oxy-13-(methoxymethoxy)tricyclo[6.5.1.011,14]tetradec-8(14)-en-4-one (CID 102255724) is (1S,7S,11S,13R)-7-[tert-butyl(dimethyl)silyl]oxy-13-(methoxymethoxy)tricyclo[6.5.1.011,14]tetradec-8(14)-en-4-one.
What is the SMILES notation for (1S,7S,11S,13R)-7-[tert-butyl(dimethyl)silyl]oxy-13-(methoxymethoxy)tricyclo[6.5.1.011,14]tetradec-8(14)-en-4-one?
The canonical SMILES for (1S,7S,11S,13R)-7-[tert-butyl(dimethyl)silyl]oxy-13-(methoxymethoxy)tricyclo[6.5.1.011,14]tetradec-8(14)-en-4-one is COCO[C@@H]1C[C@@H]2CCC3=C2[C@@H]1CCC(=O)CC[C@@H]3O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,7S,11S,13R)-7-[tert-butyl(dimethyl)silyl]oxy-13-(methoxymethoxy)tricyclo[6.5.1.011,14]tetradec-8(14)-en-4-one?
The InChIKey is KPZLFEAAJHJXHX-JOCLIGHLSA-N. The full InChI is InChI=1S/C22H38O4Si/c1-22(2,3)27(5,6)26-19-12-9-16(23)8-11-18-20(25-14-24-4)13-15-7-10-17(19)21(15)18/h15,18-20H,7-14H2,1-6H3/t15-,18+,19-,20+/m0/s1.
What are the key properties of (1S,7S,11S,13R)-7-[tert-butyl(dimethyl)silyl]oxy-13-(methoxymethoxy)tricyclo[6.5.1.011,14]tetradec-8(14)-en-4-one?
(1S,7S,11S,13R)-7-[tert-butyl(dimethyl)silyl]oxy-13-(methoxymethoxy)tricyclo[6.5.1.011,14]tetradec-8(14)-en-4-one has a molecular weight of 394.63 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,11S,13R)-7-[tert-butyl(dimethyl)silyl]oxy-13-(methoxymethoxy)tricyclo[6.5.1.011,14]tetradec-8(14)-en-4-one is sourced from PubChem (CID 102255724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).