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

C13H20O2 — CID 162826073

IUPAC3-[(1S,2S,4R,7R)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal
SMILESC=C1[C@H]2CC[C@H]([C@@H]2OC)[C@]1(C)CCC=O
InChIInChI=1S/C13H20O2/c1-9-10-5-6-11(12(10)15-3)13(9,2)7-4-8-14/h8,10-12H,1,4-7H2,2-3H3/t10-,11-,12-,13-/m1/s1
InChIKeyJWXGUOJEQFYZNG-FDYHWXHSSA-N
MW208.30 g/mol
LogP2.58
Rot. Bonds4

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

3-[(1S,2S,4R,7R)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal (PubChem CID 162826073) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 3-[(1S,2S,4R,7R)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal.

Molecular Properties

Compound Name3-[(1S,2S,4R,7R)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal
PubChem CID162826073
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name3-[(1S,2S,4R,7R)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal
SMILESC=C1[C@H]2CC[C@H]([C@@H]2OC)[C@]1(C)CCC=O
InChIInChI=1S/C13H20O2/c1-9-10-5-6-11(12(10)15-3)13(9,2)7-4-8-14/h8,10-12H,1,4-7H2,2-3H3/t10-,11-,12-,13-/m1/s1
InChIKeyJWXGUOJEQFYZNG-FDYHWXHSSA-N
XLogP2.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3,3-Dimethyloxiran-2-yl)ethyl]-3-methylidenebicyclo[2.2.1]heptane-2-carbaldehyde
CID 88844656
7-Methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane
CID 162826037
(1S,4R,7S)-7-methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane
CID 162826038
3-(7-Methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)propanal
CID 162826072
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
9-Methoxy-3-methyl-2-methylidenetricyclo[5.2.1.03,8]decane-8-carbaldehyde
CID 163018083
(1R,3S,7R,8R,9R)-9-methoxy-3-methyl-2-methylidenetricyclo[5.2.1.03,8]decane-8-carbaldehyde
CID 163018084
(1R,3S,7S,8R,9R)-9-methoxy-3-methyl-2-methylidenetricyclo[5.2.1.03,8]decane-8-carbaldehyde
CID 163018085
7-Methoxy-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carbaldehyde
CID 163043513

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,4R,7R)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal?
The IUPAC name of 3-[(1S,2S,4R,7R)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal (CID 162826073) is 3-[(1S,2S,4R,7R)-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-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal?
The canonical SMILES for 3-[(1S,2S,4R,7R)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal is C=C1[C@H]2CC[C@H]([C@@H]2OC)[C@]1(C)CCC=O.
What is the InChIKey of 3-[(1S,2S,4R,7R)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal?
The InChIKey is JWXGUOJEQFYZNG-FDYHWXHSSA-N. The full InChI is InChI=1S/C13H20O2/c1-9-10-5-6-11(12(10)15-3)13(9,2)7-4-8-14/h8,10-12H,1,4-7H2,2-3H3/t10-,11-,12-,13-/m1/s1.
What are the key properties of 3-[(1S,2S,4R,7R)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal?
3-[(1S,2S,4R,7R)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal has a molecular weight of 208.30 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,4R,7R)-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propanal is sourced from PubChem (CID 162826073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).