methyl (4S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate

C26H50O4Si2 — CID 134950568

IUPACmethyl (4S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C[C@H](C)C(O[Si](C(C)C)(C(C)C)C(C)C)=C[C@@H]1C
InChIInChI=1S/C26H50O4Si2/c1-17(2)32(18(3)4,19(5)6)30-22-16-21(8)24(25(27)28-12)23(15-20(22)7)29-31(13,14)26(9,10)11/h16-21H,15H2,1-14H3/t20-,21-/m0/s1
InChIKeyJLJONJNGXRIMNS-SFTDATJTSA-N
MW482.85 g/mol
LogP8.19
Rot. Bonds8

About methyl (4S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate

methyl (4S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate (PubChem CID 134950568) has the molecular formula C26H50O4Si2 and a molecular weight of 482.85 g/mol. Its IUPAC name is methyl (4S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate
PubChem CID134950568
Molecular FormulaC26H50O4Si2
Molecular Weight482.85 g/mol
Exact Mass482.32
IUPAC Namemethyl (4S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C[C@H](C)C(O[Si](C(C)C)(C(C)C)C(C)C)=C[C@@H]1C
InChIInChI=1S/C26H50O4Si2/c1-17(2)32(18(3)4,19(5)6)30-22-16-21(8)24(25(27)28-12)23(15-20(22)7)29-31(13,14)26(9,10)11/h16-21H,15H2,1-14H3/t20-,21-/m0/s1
InChIKeyJLJONJNGXRIMNS-SFTDATJTSA-N
XLogP8.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.85
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-Hydroxyhex-2-enedioic acid, tert-butyldimethylsilyl ether, bis(tert-butyldimethylsilyl) ester
CID 91745424
methyl (4R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylcyclohepta-1,5-diene-1-carboxylate
CID 101885886
methyl (3R,4S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-3,4,7-trimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate
CID 134950569
methyl (7S)-2-[tert-butyl(dimethyl)silyl]oxy-7-methyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate
CID 134951089
methyl (3R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate
CID 134951091
methyl (4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohepta-1,5-diene-1-carboxylate
CID 135054182
methyl (4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohepta-1,5-diene-1-carboxylate
CID 135054676
methyl (4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate
CID 135068309
methyl (4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate
CID 135068310
ethyl 6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-methyl-4H-pyran-3-carboxylate
CID 12105307
4-[2-[butyl(dimethyl)silyl]propan-2-yloxy-dimethylsilyl]-6-methyl-3,4-dihydro-2H-oxepin-7-one
CID 58946978
bis(3-trimethylsilylpropyl) (E)-2-propan-2-ylbut-2-enedioate
CID 139720567

Frequently Asked Questions

What is the IUPAC name of methyl (4S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate?
The IUPAC name of methyl (4S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate (CID 134950568) is methyl (4S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl (4S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate?
The canonical SMILES for methyl (4S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate is COC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C[C@H](C)C(O[Si](C(C)C)(C(C)C)C(C)C)=C[C@@H]1C.
What is the InChIKey of methyl (4S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate?
The InChIKey is JLJONJNGXRIMNS-SFTDATJTSA-N. The full InChI is InChI=1S/C26H50O4Si2/c1-17(2)32(18(3)4,19(5)6)30-22-16-21(8)24(25(27)28-12)23(15-20(22)7)29-31(13,14)26(9,10)11/h16-21H,15H2,1-14H3/t20-,21-/m0/s1.
What are the key properties of methyl (4S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate?
methyl (4S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate has a molecular weight of 482.85 g/mol, XLogP of 8.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate is sourced from PubChem (CID 134950568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).