(1S,2R,4R,7R,12R)-8-methylidenetetracyclo[5.3.2.02,4.04,12]dodecane-2-carbaldehyde

C14H18O — CID 46191803

IUPAC(1S,2R,4R,7R,12R)-8-methylidenetetracyclo[5.3.2.02,4.04,12]dodecane-2-carbaldehyde
SMILESC=C1CC[C@H]2C[C@@H]3[C@H]1CC[C@@]31C[C@@]21C=O
InChIInChI=1S/C14H18O/c1-9-2-3-10-6-12-11(9)4-5-13(12)7-14(10,13)8-15/h8,10-12H,1-7H2/t10-,11-,12+,13+,14+/m0/s1
InChIKeyOZAWSMCBAGYZJR-ODXJTPSBSA-N
MW202.30 g/mol
LogP2.96
Rot. Bonds1

About (1S,2R,4R,7R,12R)-8-methylidenetetracyclo[5.3.2.02,4.04,12]dodecane-2-carbaldehyde

(1S,2R,4R,7R,12R)-8-methylidenetetracyclo[5.3.2.02,4.04,12]dodecane-2-carbaldehyde (PubChem CID 46191803) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is (1S,2R,4R,7R,12R)-8-methylidenetetracyclo[5.3.2.02,4.04,12]dodecane-2-carbaldehyde.

Molecular Properties

Compound Name(1S,2R,4R,7R,12R)-8-methylidenetetracyclo[5.3.2.02,4.04,12]dodecane-2-carbaldehyde
PubChem CID46191803
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name(1S,2R,4R,7R,12R)-8-methylidenetetracyclo[5.3.2.02,4.04,12]dodecane-2-carbaldehyde
SMILESC=C1CC[C@H]2C[C@@H]3[C@H]1CC[C@@]31C[C@@]21C=O
InChIInChI=1S/C14H18O/c1-9-2-3-10-6-12-11(9)4-5-13(12)7-14(10,13)8-15/h8,10-12H,1-7H2/t10-,11-,12+,13+,14+/m0/s1
InChIKeyOZAWSMCBAGYZJR-ODXJTPSBSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,7R,12R)-8-methylidenetetracyclo[5.3.2.02,4.04,12]dodecane-2-carbaldehyde?
The IUPAC name of (1S,2R,4R,7R,12R)-8-methylidenetetracyclo[5.3.2.02,4.04,12]dodecane-2-carbaldehyde (CID 46191803) is (1S,2R,4R,7R,12R)-8-methylidenetetracyclo[5.3.2.02,4.04,12]dodecane-2-carbaldehyde.
What is the SMILES notation for (1S,2R,4R,7R,12R)-8-methylidenetetracyclo[5.3.2.02,4.04,12]dodecane-2-carbaldehyde?
The canonical SMILES for (1S,2R,4R,7R,12R)-8-methylidenetetracyclo[5.3.2.02,4.04,12]dodecane-2-carbaldehyde is C=C1CC[C@H]2C[C@@H]3[C@H]1CC[C@@]31C[C@@]21C=O.
What is the InChIKey of (1S,2R,4R,7R,12R)-8-methylidenetetracyclo[5.3.2.02,4.04,12]dodecane-2-carbaldehyde?
The InChIKey is OZAWSMCBAGYZJR-ODXJTPSBSA-N. The full InChI is InChI=1S/C14H18O/c1-9-2-3-10-6-12-11(9)4-5-13(12)7-14(10,13)8-15/h8,10-12H,1-7H2/t10-,11-,12+,13+,14+/m0/s1.
What are the key properties of (1S,2R,4R,7R,12R)-8-methylidenetetracyclo[5.3.2.02,4.04,12]dodecane-2-carbaldehyde?
(1S,2R,4R,7R,12R)-8-methylidenetetracyclo[5.3.2.02,4.04,12]dodecane-2-carbaldehyde has a molecular weight of 202.30 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,7R,12R)-8-methylidenetetracyclo[5.3.2.02,4.04,12]dodecane-2-carbaldehyde is sourced from PubChem (CID 46191803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).