(4-methoxycarbonylphenyl) (1R,4S)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate

C19H20O6 — CID 98152102

IUPAC(4-methoxycarbonylphenyl) (1R,4S)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)[C@@]23CC[C@](C)(C(=O)C2=O)C3(C)C)cc1
InChIInChI=1S/C19H20O6/c1-17(2)18(3)9-10-19(17,14(21)13(18)20)16(23)25-12-7-5-11(6-8-12)15(22)24-4/h5-8H,9-10H2,1-4H3/t18-,19-/m1/s1
InChIKeyLIUWPTDFIBNXQU-RTBURBONSA-N
MW344.36 g/mol
LogP2.34
Rot. Bonds3

About (4-methoxycarbonylphenyl) (1R,4S)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate

(4-methoxycarbonylphenyl) (1R,4S)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 98152102) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) (1R,4S)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) (1R,4S)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
PubChem CID98152102
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name(4-methoxycarbonylphenyl) (1R,4S)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)[C@@]23CC[C@](C)(C(=O)C2=O)C3(C)C)cc1
InChIInChI=1S/C19H20O6/c1-17(2)18(3)9-10-19(17,14(21)13(18)20)16(23)25-12-7-5-11(6-8-12)15(22)24-4/h5-8H,9-10H2,1-4H3/t18-,19-/m1/s1
InChIKeyLIUWPTDFIBNXQU-RTBURBONSA-N
XLogP2.34
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-methoxycarbonylphenyl) (1R,4S)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate with MolForge

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Related Compounds

(4-methoxycarbonylphenyl) (1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
CID 7366746
bis(4-methoxycarbonylphenyl) oxalate
CID 70400946
4,7,7-trimethyl-2,3-dioxo-N-[4-(trifluoromethoxy)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 5296584
(4-methoxycarbonylphenyl) (1S,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate
CID 50937914
methyl 4-(1-phenylcyclobutanecarbonyl)oxybenzoate
CID 9244181
methyl 4-(1-cyanocyclohexanecarbonyl)oxybenzoate
CID 60581856
methyl 4-methoxycarbonyloxybenzoate
CID 584598
methyl 4-(4-methoxycarbonylphenoxy)carbothioyloxybenzoate
CID 14022563
(5,7-dibromoquinolin-8-yl) (1S,4S)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
CID 27307308
4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 130452470
methyl 4-[1-[4-(hydroxycarbamoyl)phenoxy]carbonylcyclohexyl]benzoate
CID 10046348
methyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoate
CID 14726493

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) (1R,4S)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl) (1R,4S)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate (CID 98152102) is (4-methoxycarbonylphenyl) (1R,4S)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl) (1R,4S)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl) (1R,4S)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate is COC(=O)c1ccc(OC(=O)[C@@]23CC[C@](C)(C(=O)C2=O)C3(C)C)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) (1R,4S)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is LIUWPTDFIBNXQU-RTBURBONSA-N. The full InChI is InChI=1S/C19H20O6/c1-17(2)18(3)9-10-19(17,14(21)13(18)20)16(23)25-12-7-5-11(6-8-12)15(22)24-4/h5-8H,9-10H2,1-4H3/t18-,19-/m1/s1.
What are the key properties of (4-methoxycarbonylphenyl) (1R,4S)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate?
(4-methoxycarbonylphenyl) (1R,4S)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 344.36 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) (1R,4S)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 98152102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).