methyl (5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxy-2,3-dioxopropyl)cyclohexa-1,3-diene-1-carboxylate

C18H28O6Si — CID 10248469

IUPACmethyl (5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxy-2,3-dioxopropyl)cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C(=O)C[C@@H]1C=CC=C(C(=O)OC)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H28O6Si/c1-18(2,3)25(6,7)24-15-12(11-14(19)17(21)23-5)9-8-10-13(15)16(20)22-4/h8-10,12,15H,11H2,1-7H3/t12-,15-/m0/s1
InChIKeyJEQVXMHQPQBXJY-WFASDCNBSA-N
MW368.50 g/mol
LogP2.79
Rot. Bonds6

About methyl (5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxy-2,3-dioxopropyl)cyclohexa-1,3-diene-1-carboxylate

methyl (5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxy-2,3-dioxopropyl)cyclohexa-1,3-diene-1-carboxylate (PubChem CID 10248469) has the molecular formula C18H28O6Si and a molecular weight of 368.50 g/mol. Its IUPAC name is methyl (5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxy-2,3-dioxopropyl)cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxy-2,3-dioxopropyl)cyclohexa-1,3-diene-1-carboxylate
PubChem CID10248469
Molecular FormulaC18H28O6Si
Molecular Weight368.50 g/mol
Exact Mass368.17
IUPAC Namemethyl (5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxy-2,3-dioxopropyl)cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C(=O)C[C@@H]1C=CC=C(C(=O)OC)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H28O6Si/c1-18(2,3)25(6,7)24-15-12(11-14(19)17(21)23-5)9-8-10-13(15)16(20)22-4/h8-10,12,15H,11H2,1-7H3/t12-,15-/m0/s1
InChIKeyJEQVXMHQPQBXJY-WFASDCNBSA-N
XLogP2.79
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxy-2,3-dioxopropyl)cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl (5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxy-2,3-dioxopropyl)cyclohexa-1,3-diene-1-carboxylate (CID 10248469) is methyl (5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxy-2,3-dioxopropyl)cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl (5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxy-2,3-dioxopropyl)cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl (5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxy-2,3-dioxopropyl)cyclohexa-1,3-diene-1-carboxylate is COC(=O)C(=O)C[C@@H]1C=CC=C(C(=O)OC)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxy-2,3-dioxopropyl)cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is JEQVXMHQPQBXJY-WFASDCNBSA-N. The full InChI is InChI=1S/C18H28O6Si/c1-18(2,3)25(6,7)24-15-12(11-14(19)17(21)23-5)9-8-10-13(15)16(20)22-4/h8-10,12,15H,11H2,1-7H3/t12-,15-/m0/s1.
What are the key properties of methyl (5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxy-2,3-dioxopropyl)cyclohexa-1,3-diene-1-carboxylate?
methyl (5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxy-2,3-dioxopropyl)cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 368.50 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxy-2,3-dioxopropyl)cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 10248469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).