7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde

C13H20O4 — CID 162828471

IUPAC7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde
SMILESC=C1C2C(CO)CC(C=O)(C1(C)C)C2(O)OC
InChIInChI=1S/C13H20O4/c1-8-10-9(6-14)5-12(7-15,11(8,2)3)13(10,16)17-4/h7,9-10,14,16H,1,5-6H2,2-4H3
InChIKeyQFSPJLMXSOXHDM-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.73
Rot. Bonds3

About 7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde

7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde (PubChem CID 162828471) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde.

Molecular Properties

Compound Name7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde
PubChem CID162828471
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde
SMILESC=C1C2C(CO)CC(C=O)(C1(C)C)C2(O)OC
InChIInChI=1S/C13H20O4/c1-8-10-9(6-14)5-12(7-15,11(8,2)3)13(10,16)17-4/h7,9-10,14,16H,1,5-6H2,2-4H3
InChIKeyQFSPJLMXSOXHDM-UHFFFAOYSA-N
XLogP0.73
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde?
The IUPAC name of 7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde (CID 162828471) is 7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde.
What is the SMILES notation for 7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde?
The canonical SMILES for 7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde is C=C1C2C(CO)CC(C=O)(C1(C)C)C2(O)OC.
What is the InChIKey of 7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde?
The InChIKey is QFSPJLMXSOXHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-8-10-9(6-14)5-12(7-15,11(8,2)3)13(10,16)17-4/h7,9-10,14,16H,1,5-6H2,2-4H3.
What are the key properties of 7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde?
7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde has a molecular weight of 240.30 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde is sourced from PubChem (CID 162828471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).