(1S,2R,3R,4R)-3-carbonoperoxoyl-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid

C12H18O5 — CID 135081357

IUPAC(1S,2R,3R,4R)-3-carbonoperoxoyl-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](C(=O)O)[C@@H]2C(=O)OO
InChIInChI=1S/C12H18O5/c1-11(2)6-4-5-12(11,3)8(9(13)14)7(6)10(15)17-16/h6-8,16H,4-5H2,1-3H3,(H,13,14)/t6-,7-,8+,12+/m1/s1
InChIKeyVITGEDIFXQUYNS-GYAIJENASA-N
MW242.27 g/mol
LogP1.78
Rot. Bonds2

About (1S,2R,3R,4R)-3-carbonoperoxoyl-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3R,4R)-3-carbonoperoxoyl-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 135081357) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is (1S,2R,3R,4R)-3-carbonoperoxoyl-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4R)-3-carbonoperoxoyl-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID135081357
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(1S,2R,3R,4R)-3-carbonoperoxoyl-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](C(=O)O)[C@@H]2C(=O)OO
InChIInChI=1S/C12H18O5/c1-11(2)6-4-5-12(11,3)8(9(13)14)7(6)10(15)17-16/h6-8,16H,4-5H2,1-3H3,(H,13,14)/t6-,7-,8+,12+/m1/s1
InChIKeyVITGEDIFXQUYNS-GYAIJENASA-N
XLogP1.78
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-3-carbonoperoxoyl-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4R)-3-carbonoperoxoyl-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid (CID 135081357) is (1S,2R,3R,4R)-3-carbonoperoxoyl-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4R)-3-carbonoperoxoyl-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4R)-3-carbonoperoxoyl-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid is CC1(C)[C@@H]2CC[C@@]1(C)[C@H](C(=O)O)[C@@H]2C(=O)OO.
What is the InChIKey of (1S,2R,3R,4R)-3-carbonoperoxoyl-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is VITGEDIFXQUYNS-GYAIJENASA-N. The full InChI is InChI=1S/C12H18O5/c1-11(2)6-4-5-12(11,3)8(9(13)14)7(6)10(15)17-16/h6-8,16H,4-5H2,1-3H3,(H,13,14)/t6-,7-,8+,12+/m1/s1.
What are the key properties of (1S,2R,3R,4R)-3-carbonoperoxoyl-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3R,4R)-3-carbonoperoxoyl-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 242.27 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-3-carbonoperoxoyl-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 135081357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).