(3,5-dimethylphenyl) (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C18H22O4 — CID 2234363

IUPAC(3,5-dimethylphenyl) (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCc1cc(C)cc(OC(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)c1
InChIInChI=1S/C18H22O4/c1-11-8-12(2)10-13(9-11)21-15(20)18-7-6-17(5,14(19)22-18)16(18,3)4/h8-10H,6-7H2,1-5H3/t17-,18+/m0/s1
InChIKeyRVBTZBDMGBJGEF-ZWKOTPCHSA-N
MW302.37 g/mol
LogP3.33
Rot. Bonds2

About (3,5-dimethylphenyl) (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

(3,5-dimethylphenyl) (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 2234363) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is (3,5-dimethylphenyl) (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID2234363
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name(3,5-dimethylphenyl) (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCc1cc(C)cc(OC(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)c1
InChIInChI=1S/C18H22O4/c1-11-8-12(2)10-13(9-11)21-15(20)18-7-6-17(5,14(19)22-18)16(18,3)4/h8-10H,6-7H2,1-5H3/t17-,18+/m0/s1
InChIKeyRVBTZBDMGBJGEF-ZWKOTPCHSA-N
XLogP3.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of (3,5-dimethylphenyl) (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 2234363) is (3,5-dimethylphenyl) (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for (3,5-dimethylphenyl) (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for (3,5-dimethylphenyl) (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is Cc1cc(C)cc(OC(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)c1.
What is the InChIKey of (3,5-dimethylphenyl) (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is RVBTZBDMGBJGEF-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H22O4/c1-11-8-12(2)10-13(9-11)21-15(20)18-7-6-17(5,14(19)22-18)16(18,3)4/h8-10H,6-7H2,1-5H3/t17-,18+/m0/s1.
What are the key properties of (3,5-dimethylphenyl) (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
(3,5-dimethylphenyl) (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 2234363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).