3-[(2R,4R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl]propanal

C24H40O5 — CID 59804774

IUPAC3-[(2R,4R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl]propanal
SMILESCOCOC1C[C@@](C)(CCC=O)C(=O)[C@H](C)C23CCC(OC)C2[C@@]1(C)[C@H](C)CC3
InChIInChI=1S/C24H40O5/c1-16-8-11-24-12-9-18(28-6)20(24)23(16,4)19(29-15-27-5)14-22(3,10-7-13-25)21(26)17(24)2/h13,16-20H,7-12,14-15H2,1-6H3/t16-,17+,18?,19?,20?,22-,23+,24?/m1/s1
InChIKeyBWEIOFNYWJOVLT-ZMIXFNHUSA-N
MW408.58 g/mol
LogP4.42
Rot. Bonds7

About 3-[(2R,4R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl]propanal

3-[(2R,4R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl]propanal (PubChem CID 59804774) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is 3-[(2R,4R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl]propanal.

Molecular Properties

Compound Name3-[(2R,4R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl]propanal
PubChem CID59804774
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Name3-[(2R,4R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl]propanal
SMILESCOCOC1C[C@@](C)(CCC=O)C(=O)[C@H](C)C23CCC(OC)C2[C@@]1(C)[C@H](C)CC3
InChIInChI=1S/C24H40O5/c1-16-8-11-24-12-9-18(28-6)20(24)23(16,4)19(29-15-27-5)14-22(3,10-7-13-25)21(26)17(24)2/h13,16-20H,7-12,14-15H2,1-6H3/t16-,17+,18?,19?,20?,22-,23+,24?/m1/s1
InChIKeyBWEIOFNYWJOVLT-ZMIXFNHUSA-N
XLogP4.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[(2R,4R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl]propanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl]propanal?
The IUPAC name of 3-[(2R,4R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl]propanal (CID 59804774) is 3-[(2R,4R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl]propanal.
What is the SMILES notation for 3-[(2R,4R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl]propanal?
The canonical SMILES for 3-[(2R,4R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl]propanal is COCOC1C[C@@](C)(CCC=O)C(=O)[C@H](C)C23CCC(OC)C2[C@@]1(C)[C@H](C)CC3.
What is the InChIKey of 3-[(2R,4R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl]propanal?
The InChIKey is BWEIOFNYWJOVLT-ZMIXFNHUSA-N. The full InChI is InChI=1S/C24H40O5/c1-16-8-11-24-12-9-18(28-6)20(24)23(16,4)19(29-15-27-5)14-22(3,10-7-13-25)21(26)17(24)2/h13,16-20H,7-12,14-15H2,1-6H3/t16-,17+,18?,19?,20?,22-,23+,24?/m1/s1.
What are the key properties of 3-[(2R,4R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl]propanal?
3-[(2R,4R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl]propanal has a molecular weight of 408.58 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl]propanal is sourced from PubChem (CID 59804774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).