methyl 2-[(1S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylcyclohepta-2,6-dien-1-yl]acetate

C24H46O4Si2 — CID 11248034

IUPACmethyl 2-[(1S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylcyclohepta-2,6-dien-1-yl]acetate
SMILESCOC(=O)C[C@H]1C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(O[Si](C)(C)C(C)(C)C)=C1C
InChIInChI=1S/C24H46O4Si2/c1-17-19(16-21(25)26-9)14-15-20(27-29(10,11)23(3,4)5)18(2)22(17)28-30(12,13)24(6,7)8/h14-15,18-20H,16H2,1-13H3/t18-,19+,20+/m0/s1
InChIKeyZSNSHKLEWWCELZ-XUVXKRRUSA-N
MW454.80 g/mol
LogP7.06
Rot. Bonds6

About methyl 2-[(1S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylcyclohepta-2,6-dien-1-yl]acetate

methyl 2-[(1S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylcyclohepta-2,6-dien-1-yl]acetate (PubChem CID 11248034) has the molecular formula C24H46O4Si2 and a molecular weight of 454.80 g/mol. Its IUPAC name is methyl 2-[(1S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylcyclohepta-2,6-dien-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylcyclohepta-2,6-dien-1-yl]acetate
PubChem CID11248034
Molecular FormulaC24H46O4Si2
Molecular Weight454.80 g/mol
Exact Mass454.29
IUPAC Namemethyl 2-[(1S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylcyclohepta-2,6-dien-1-yl]acetate
SMILESCOC(=O)C[C@H]1C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(O[Si](C)(C)C(C)(C)C)=C1C
InChIInChI=1S/C24H46O4Si2/c1-17-19(16-21(25)26-9)14-15-20(27-29(10,11)23(3,4)5)18(2)22(17)28-30(12,13)24(6,7)8/h14-15,18-20H,16H2,1-13H3/t18-,19+,20+/m0/s1
InChIKeyZSNSHKLEWWCELZ-XUVXKRRUSA-N
XLogP7.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.80
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 2-[(1S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylcyclohepta-2,6-dien-1-yl]acetate?
The IUPAC name of methyl 2-[(1S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylcyclohepta-2,6-dien-1-yl]acetate (CID 11248034) is methyl 2-[(1S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylcyclohepta-2,6-dien-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylcyclohepta-2,6-dien-1-yl]acetate?
The canonical SMILES for methyl 2-[(1S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylcyclohepta-2,6-dien-1-yl]acetate is COC(=O)C[C@H]1C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(O[Si](C)(C)C(C)(C)C)=C1C.
What is the InChIKey of methyl 2-[(1S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylcyclohepta-2,6-dien-1-yl]acetate?
The InChIKey is ZSNSHKLEWWCELZ-XUVXKRRUSA-N. The full InChI is InChI=1S/C24H46O4Si2/c1-17-19(16-21(25)26-9)14-15-20(27-29(10,11)23(3,4)5)18(2)22(17)28-30(12,13)24(6,7)8/h14-15,18-20H,16H2,1-13H3/t18-,19+,20+/m0/s1.
What are the key properties of methyl 2-[(1S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylcyclohepta-2,6-dien-1-yl]acetate?
methyl 2-[(1S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylcyclohepta-2,6-dien-1-yl]acetate has a molecular weight of 454.80 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylcyclohepta-2,6-dien-1-yl]acetate is sourced from PubChem (CID 11248034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).