4,7-dimethoxy-15-propan-2-yltetracyclo[8.7.0.01,14.03,8]heptadeca-3,5,7-triene-11-carbaldehyde

C23H32O3 — CID 632029

IUPAC4,7-dimethoxy-15-propan-2-yltetracyclo[8.7.0.01,14.03,8]heptadeca-3,5,7-triene-11-carbaldehyde
SMILESCOc1ccc(OC)c2c1CC1C(C=O)CCC3C(C(C)C)CCC13C2
InChIInChI=1S/C23H32O3/c1-14(2)16-9-10-23-12-18-17(21(25-3)7-8-22(18)26-4)11-20(23)15(13-24)5-6-19(16)23/h7-8,13-16,19-20H,5-6,9-12H2,1-4H3
InChIKeyXYGTWRVMSHGNTR-UHFFFAOYSA-N
MW356.51 g/mol
LogP4.70
Rot. Bonds4

About 4,7-dimethoxy-15-propan-2-yltetracyclo[8.7.0.01,14.03,8]heptadeca-3,5,7-triene-11-carbaldehyde

4,7-dimethoxy-15-propan-2-yltetracyclo[8.7.0.01,14.03,8]heptadeca-3,5,7-triene-11-carbaldehyde (PubChem CID 632029) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is 4,7-dimethoxy-15-propan-2-yltetracyclo[8.7.0.01,14.03,8]heptadeca-3,5,7-triene-11-carbaldehyde.

Molecular Properties

Compound Name4,7-dimethoxy-15-propan-2-yltetracyclo[8.7.0.01,14.03,8]heptadeca-3,5,7-triene-11-carbaldehyde
PubChem CID632029
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name4,7-dimethoxy-15-propan-2-yltetracyclo[8.7.0.01,14.03,8]heptadeca-3,5,7-triene-11-carbaldehyde
SMILESCOc1ccc(OC)c2c1CC1C(C=O)CCC3C(C(C)C)CCC13C2
InChIInChI=1S/C23H32O3/c1-14(2)16-9-10-23-12-18-17(21(25-3)7-8-22(18)26-4)11-20(23)15(13-24)5-6-19(16)23/h7-8,13-16,19-20H,5-6,9-12H2,1-4H3
InChIKeyXYGTWRVMSHGNTR-UHFFFAOYSA-N
XLogP4.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethoxy-15-propan-2-yltetracyclo[8.7.0.01,14.03,8]heptadeca-3,5,7-triene-11-carbaldehyde?
The IUPAC name of 4,7-dimethoxy-15-propan-2-yltetracyclo[8.7.0.01,14.03,8]heptadeca-3,5,7-triene-11-carbaldehyde (CID 632029) is 4,7-dimethoxy-15-propan-2-yltetracyclo[8.7.0.01,14.03,8]heptadeca-3,5,7-triene-11-carbaldehyde.
What is the SMILES notation for 4,7-dimethoxy-15-propan-2-yltetracyclo[8.7.0.01,14.03,8]heptadeca-3,5,7-triene-11-carbaldehyde?
The canonical SMILES for 4,7-dimethoxy-15-propan-2-yltetracyclo[8.7.0.01,14.03,8]heptadeca-3,5,7-triene-11-carbaldehyde is COc1ccc(OC)c2c1CC1C(C=O)CCC3C(C(C)C)CCC13C2.
What is the InChIKey of 4,7-dimethoxy-15-propan-2-yltetracyclo[8.7.0.01,14.03,8]heptadeca-3,5,7-triene-11-carbaldehyde?
The InChIKey is XYGTWRVMSHGNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O3/c1-14(2)16-9-10-23-12-18-17(21(25-3)7-8-22(18)26-4)11-20(23)15(13-24)5-6-19(16)23/h7-8,13-16,19-20H,5-6,9-12H2,1-4H3.
What are the key properties of 4,7-dimethoxy-15-propan-2-yltetracyclo[8.7.0.01,14.03,8]heptadeca-3,5,7-triene-11-carbaldehyde?
4,7-dimethoxy-15-propan-2-yltetracyclo[8.7.0.01,14.03,8]heptadeca-3,5,7-triene-11-carbaldehyde has a molecular weight of 356.51 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethoxy-15-propan-2-yltetracyclo[8.7.0.01,14.03,8]heptadeca-3,5,7-triene-11-carbaldehyde is sourced from PubChem (CID 632029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).