1-O-tert-butyl 3-O-methyl (3S)-3-benzyl-6-oxocyclohexene-1,3-dicarboxylate

C20H24O5 — CID 176555388

IUPAC1-O-tert-butyl 3-O-methyl (3S)-3-benzyl-6-oxocyclohexene-1,3-dicarboxylate
SMILESCOC(=O)[C@@]1(Cc2ccccc2)C=C(C(=O)OC(C)(C)C)C(=O)CC1
InChIInChI=1S/C20H24O5/c1-19(2,3)25-17(22)15-13-20(18(23)24-4,11-10-16(15)21)12-14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3/t20-/m0/s1
InChIKeyGWWALRXRLYLDAX-FQEVSTJZSA-N
MW344.41 g/mol
LogP3.02
Rot. Bonds4

About 1-O-tert-butyl 3-O-methyl (3S)-3-benzyl-6-oxocyclohexene-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3S)-3-benzyl-6-oxocyclohexene-1,3-dicarboxylate (PubChem CID 176555388) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3S)-3-benzyl-6-oxocyclohexene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3S)-3-benzyl-6-oxocyclohexene-1,3-dicarboxylate
PubChem CID176555388
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name1-O-tert-butyl 3-O-methyl (3S)-3-benzyl-6-oxocyclohexene-1,3-dicarboxylate
SMILESCOC(=O)[C@@]1(Cc2ccccc2)C=C(C(=O)OC(C)(C)C)C(=O)CC1
InChIInChI=1S/C20H24O5/c1-19(2,3)25-17(22)15-13-20(18(23)24-4,11-10-16(15)21)12-14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3/t20-/m0/s1
InChIKeyGWWALRXRLYLDAX-FQEVSTJZSA-N
XLogP3.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3S)-3-benzyl-6-oxocyclohexene-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3S)-3-benzyl-6-oxocyclohexene-1,3-dicarboxylate (CID 176555388) is 1-O-tert-butyl 3-O-methyl (3S)-3-benzyl-6-oxocyclohexene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3S)-3-benzyl-6-oxocyclohexene-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3S)-3-benzyl-6-oxocyclohexene-1,3-dicarboxylate is COC(=O)[C@@]1(Cc2ccccc2)C=C(C(=O)OC(C)(C)C)C(=O)CC1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3S)-3-benzyl-6-oxocyclohexene-1,3-dicarboxylate?
The InChIKey is GWWALRXRLYLDAX-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H24O5/c1-19(2,3)25-17(22)15-13-20(18(23)24-4,11-10-16(15)21)12-14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3/t20-/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3S)-3-benzyl-6-oxocyclohexene-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3S)-3-benzyl-6-oxocyclohexene-1,3-dicarboxylate has a molecular weight of 344.41 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3S)-3-benzyl-6-oxocyclohexene-1,3-dicarboxylate is sourced from PubChem (CID 176555388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).