(3-formyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl propan-2-yl carbonate

C12H18O5 — CID 13472880

IUPAC(3-formyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCC1C2CCC(O2)C1C=O
InChIInChI=1S/C12H18O5/c1-7(2)16-12(14)15-6-9-8(5-13)10-3-4-11(9)17-10/h5,7-11H,3-4,6H2,1-2H3
InChIKeyGDFANTAKWZKOKU-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.54
Rot. Bonds4

About (3-formyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl propan-2-yl carbonate

(3-formyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl propan-2-yl carbonate (PubChem CID 13472880) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is (3-formyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl propan-2-yl carbonate.

Molecular Properties

Compound Name(3-formyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl propan-2-yl carbonate
PubChem CID13472880
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(3-formyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCC1C2CCC(O2)C1C=O
InChIInChI=1S/C12H18O5/c1-7(2)16-12(14)15-6-9-8(5-13)10-3-4-11(9)17-10/h5,7-11H,3-4,6H2,1-2H3
InChIKeyGDFANTAKWZKOKU-UHFFFAOYSA-N
XLogP1.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-formyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl propan-2-yl carbonate?
The IUPAC name of (3-formyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl propan-2-yl carbonate (CID 13472880) is (3-formyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl propan-2-yl carbonate.
What is the SMILES notation for (3-formyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl propan-2-yl carbonate?
The canonical SMILES for (3-formyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl propan-2-yl carbonate is CC(C)OC(=O)OCC1C2CCC(O2)C1C=O.
What is the InChIKey of (3-formyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl propan-2-yl carbonate?
The InChIKey is GDFANTAKWZKOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-7(2)16-12(14)15-6-9-8(5-13)10-3-4-11(9)17-10/h5,7-11H,3-4,6H2,1-2H3.
What are the key properties of (3-formyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl propan-2-yl carbonate?
(3-formyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl propan-2-yl carbonate has a molecular weight of 242.27 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-formyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl propan-2-yl carbonate is sourced from PubChem (CID 13472880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).