3-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)furan-2,5-dione

C14H18O4 — CID 141244011

IUPAC3-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)furan-2,5-dione
SMILESCC1(C)C2CCC1(C)C(O)(C1=CC(=O)OC1=O)C2
InChIInChI=1S/C14H18O4/c1-12(2)8-4-5-13(12,3)14(17,7-8)9-6-10(15)18-11(9)16/h6,8,17H,4-5,7H2,1-3H3
InChIKeyVTPOEDDMWRKOBM-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.57
Rot. Bonds1

About 3-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)furan-2,5-dione

3-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)furan-2,5-dione (PubChem CID 141244011) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 3-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)furan-2,5-dione.

Molecular Properties

Compound Name3-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)furan-2,5-dione
PubChem CID141244011
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name3-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)furan-2,5-dione
SMILESCC1(C)C2CCC1(C)C(O)(C1=CC(=O)OC1=O)C2
InChIInChI=1S/C14H18O4/c1-12(2)8-4-5-13(12,3)14(17,7-8)9-6-10(15)18-11(9)16/h6,8,17H,4-5,7H2,1-3H3
InChIKeyVTPOEDDMWRKOBM-UHFFFAOYSA-N
XLogP1.57
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)furan-2,5-dione?
The IUPAC name of 3-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)furan-2,5-dione (CID 141244011) is 3-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)furan-2,5-dione.
What is the SMILES notation for 3-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)furan-2,5-dione?
The canonical SMILES for 3-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)furan-2,5-dione is CC1(C)C2CCC1(C)C(O)(C1=CC(=O)OC1=O)C2.
What is the InChIKey of 3-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)furan-2,5-dione?
The InChIKey is VTPOEDDMWRKOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-12(2)8-4-5-13(12,3)14(17,7-8)9-6-10(15)18-11(9)16/h6,8,17H,4-5,7H2,1-3H3.
What are the key properties of 3-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)furan-2,5-dione?
3-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)furan-2,5-dione has a molecular weight of 250.29 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)furan-2,5-dione is sourced from PubChem (CID 141244011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).