(1R,4R,5S,7R)-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde

C13H20O3 — CID 162890876

IUPAC(1R,4R,5S,7R)-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde
SMILESC=C1[C@H]2[C@@H](CO)C[C@](C=O)([C@@H]2OC)C1(C)C
InChIInChI=1S/C13H20O3/c1-8-10-9(6-14)5-13(7-15,11(10)16-4)12(8,2)3/h7,9-11,14H,1,5-6H2,2-4H3/t9-,10+,11-,13+/m1/s1
InChIKeyHNNMZCCYSABVOF-XZUYRWCXSA-N
MW224.30 g/mol
LogP1.41
Rot. Bonds3

About (1R,4R,5S,7R)-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde

(1R,4R,5S,7R)-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde (PubChem CID 162890876) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (1R,4R,5S,7R)-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde.

Molecular Properties

Compound Name(1R,4R,5S,7R)-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde
PubChem CID162890876
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(1R,4R,5S,7R)-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde
SMILESC=C1[C@H]2[C@@H](CO)C[C@](C=O)([C@@H]2OC)C1(C)C
InChIInChI=1S/C13H20O3/c1-8-10-9(6-14)5-13(7-15,11(10)16-4)12(8,2)3/h7,9-11,14H,1,5-6H2,2-4H3/t9-,10+,11-,13+/m1/s1
InChIKeyHNNMZCCYSABVOF-XZUYRWCXSA-N
XLogP1.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-Hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde
CID 162828471
(1S,4R,5S,7R)-7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde
CID 162828472
10-(Hydroxymethyl)-9-methoxy-3-methyl-2-methylidenetricyclo[5.2.1.03,8]decane-8-carbaldehyde
CID 162828770
(1R,3S,7R,8R,9R,10R)-10-(hydroxymethyl)-9-methoxy-3-methyl-2-methylidenetricyclo[5.2.1.03,8]decane-8-carbaldehyde
CID 162828771
2-Cyclopentyl-7-hydroxy-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde
CID 162829754
(1S,2R,4R,5S,7S)-2-cyclopentyl-7-hydroxy-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde
CID 162829755
7-Hydroxy-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde
CID 162836429
(1S,4R,7R)-7-hydroxy-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde
CID 162836430
(7-Methoxy-5,5-dimethyl-6-methylidene-2-bicyclo[2.2.1]heptanyl)methanol
CID 162836476
[(1R,2S,4S,7S)-7-methoxy-5,5-dimethyl-6-methylidene-2-bicyclo[2.2.1]heptanyl]methanol
CID 162836477
5-(Hydroxymethyl)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde
CID 162837264
(1R,4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde
CID 162837265

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,7R)-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde?
The IUPAC name of (1R,4R,5S,7R)-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde (CID 162890876) is (1R,4R,5S,7R)-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde.
What is the SMILES notation for (1R,4R,5S,7R)-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde?
The canonical SMILES for (1R,4R,5S,7R)-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde is C=C1[C@H]2[C@@H](CO)C[C@](C=O)([C@@H]2OC)C1(C)C.
What is the InChIKey of (1R,4R,5S,7R)-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde?
The InChIKey is HNNMZCCYSABVOF-XZUYRWCXSA-N. The full InChI is InChI=1S/C13H20O3/c1-8-10-9(6-14)5-13(7-15,11(10)16-4)12(8,2)3/h7,9-11,14H,1,5-6H2,2-4H3/t9-,10+,11-,13+/m1/s1.
What are the key properties of (1R,4R,5S,7R)-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde?
(1R,4R,5S,7R)-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde has a molecular weight of 224.30 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S,7R)-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde is sourced from PubChem (CID 162890876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).