3-[7-hydroxy-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal

C14H22O4 — CID 162838027

IUPAC3-[7-hydroxy-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal
SMILESC=C1C2C(CO)CC(C1(C)CCC=O)C2(O)OC
InChIInChI=1S/C14H22O4/c1-9-12-10(8-16)7-11(14(12,17)18-3)13(9,2)5-4-6-15/h6,10-12,16-17H,1,4-5,7-8H2,2-3H3
InChIKeyAAFSBWJDHHAFFN-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.12
Rot. Bonds5

About 3-[7-hydroxy-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal

3-[7-hydroxy-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal (PubChem CID 162838027) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-[7-hydroxy-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal.

Molecular Properties

Compound Name3-[7-hydroxy-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal
PubChem CID162838027
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name3-[7-hydroxy-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal
SMILESC=C1C2C(CO)CC(C1(C)CCC=O)C2(O)OC
InChIInChI=1S/C14H22O4/c1-9-12-10(8-16)7-11(14(12,17)18-3)13(9,2)5-4-6-15/h6,10-12,16-17H,1,4-5,7-8H2,2-3H3
InChIKeyAAFSBWJDHHAFFN-UHFFFAOYSA-N
XLogP1.12
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.12
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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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
3-(7-Hydroxy-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)propanal
CID 162830511
3-[(1S,2S,4R,7R)-7-hydroxy-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal
CID 162830512
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
3-[(1S,2S,4R,5S,7S)-7-hydroxy-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal
CID 162838028
5-(Hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde
CID 162890875

Frequently Asked Questions

What is the IUPAC name of 3-[7-hydroxy-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal?
The IUPAC name of 3-[7-hydroxy-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal (CID 162838027) is 3-[7-hydroxy-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal.
What is the SMILES notation for 3-[7-hydroxy-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal?
The canonical SMILES for 3-[7-hydroxy-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal is C=C1C2C(CO)CC(C1(C)CCC=O)C2(O)OC.
What is the InChIKey of 3-[7-hydroxy-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal?
The InChIKey is AAFSBWJDHHAFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-9-12-10(8-16)7-11(14(12,17)18-3)13(9,2)5-4-6-15/h6,10-12,16-17H,1,4-5,7-8H2,2-3H3.
What are the key properties of 3-[7-hydroxy-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal?
3-[7-hydroxy-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal has a molecular weight of 254.33 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-hydroxy-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal is sourced from PubChem (CID 162838027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).