3-[(1S,2S,4R,7R)-7-hydroxy-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal

C13H20O3 — CID 162830512

IUPAC3-[(1S,2S,4R,7R)-7-hydroxy-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal
SMILESC=C1[C@H]2CC[C@H]([C@]2(O)OC)[C@]1(C)CCC=O
InChIInChI=1S/C13H20O3/c1-9-10-5-6-11(13(10,15)16-3)12(9,2)7-4-8-14/h8,10-11,15H,1,4-7H2,2-3H3/t10-,11+,12-,13-/m1/s1
InChIKeyVCLLFBZXDHAUID-YVECIDJPSA-N
MW224.30 g/mol
LogP1.90
Rot. Bonds4

About 3-[(1S,2S,4R,7R)-7-hydroxy-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal

3-[(1S,2S,4R,7R)-7-hydroxy-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal (PubChem CID 162830512) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-[(1S,2S,4R,7R)-7-hydroxy-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal.

Molecular Properties

Compound Name3-[(1S,2S,4R,7R)-7-hydroxy-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal
PubChem CID162830512
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name3-[(1S,2S,4R,7R)-7-hydroxy-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal
SMILESC=C1[C@H]2CC[C@H]([C@]2(O)OC)[C@]1(C)CCC=O
InChIInChI=1S/C13H20O3/c1-9-10-5-6-11(13(10,15)16-3)12(9,2)7-4-8-14/h8,10-11,15H,1,4-7H2,2-3H3/t10-,11+,12-,13-/m1/s1
InChIKeyVCLLFBZXDHAUID-YVECIDJPSA-N
XLogP1.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-(7-Methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)propanal
CID 162826072
3-[(1S,2S,4R,7R)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal
CID 162826073
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
3-(7-Hydroxy-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)propanal
CID 162830511
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
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
3-[7-Hydroxy-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal
CID 162838027
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
7-Methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptan-7-ol
CID 162938801

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,4R,7R)-7-hydroxy-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal?
The IUPAC name of 3-[(1S,2S,4R,7R)-7-hydroxy-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal (CID 162830512) is 3-[(1S,2S,4R,7R)-7-hydroxy-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal.
What is the SMILES notation for 3-[(1S,2S,4R,7R)-7-hydroxy-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal?
The canonical SMILES for 3-[(1S,2S,4R,7R)-7-hydroxy-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal is C=C1[C@H]2CC[C@H]([C@]2(O)OC)[C@]1(C)CCC=O.
What is the InChIKey of 3-[(1S,2S,4R,7R)-7-hydroxy-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal?
The InChIKey is VCLLFBZXDHAUID-YVECIDJPSA-N. The full InChI is InChI=1S/C13H20O3/c1-9-10-5-6-11(13(10,15)16-3)12(9,2)7-4-8-14/h8,10-11,15H,1,4-7H2,2-3H3/t10-,11+,12-,13-/m1/s1.
What are the key properties of 3-[(1S,2S,4R,7R)-7-hydroxy-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal?
3-[(1S,2S,4R,7R)-7-hydroxy-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal has a molecular weight of 224.30 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,4R,7R)-7-hydroxy-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal is sourced from PubChem (CID 162830512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).