(1S,2R,5S,7R,9R,10S,14R,19S)-19-ethyl-7-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,15,21-trione

C24H32O5 — CID 10046550

IUPAC(1S,2R,5S,7R,9R,10S,14R,19S)-19-ethyl-7-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,15,21-trione
SMILESCC[C@H]1CCCC(=O)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O)C[C@@H]34)[C@@H]2CC(=O)O1
InChIInChI=1S/C24H32O5/c1-3-16-5-4-6-22(26)13(2)24(28)21-11-19-17(20(21)12-23(27)29-16)8-7-14-9-15(25)10-18(14)19/h7-8,11,13-20,25H,3-6,9-10,12H2,1-2H3/t13-,14-,15-,16+,17-,18-,19-,20+/m1/s1
InChIKeyUEUUWVGAPBWQOK-JULPPZSOSA-N
MW400.52 g/mol
LogP3.40
Rot. Bonds1

About (1S,2R,5S,7R,9R,10S,14R,19S)-19-ethyl-7-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,15,21-trione

(1S,2R,5S,7R,9R,10S,14R,19S)-19-ethyl-7-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,15,21-trione (PubChem CID 10046550) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is (1S,2R,5S,7R,9R,10S,14R,19S)-19-ethyl-7-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,15,21-trione.

Molecular Properties

Compound Name(1S,2R,5S,7R,9R,10S,14R,19S)-19-ethyl-7-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,15,21-trione
PubChem CID10046550
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name(1S,2R,5S,7R,9R,10S,14R,19S)-19-ethyl-7-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,15,21-trione
SMILESCC[C@H]1CCCC(=O)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O)C[C@@H]34)[C@@H]2CC(=O)O1
InChIInChI=1S/C24H32O5/c1-3-16-5-4-6-22(26)13(2)24(28)21-11-19-17(20(21)12-23(27)29-16)8-7-14-9-15(25)10-18(14)19/h7-8,11,13-20,25H,3-6,9-10,12H2,1-2H3/t13-,14-,15-,16+,17-,18-,19-,20+/m1/s1
InChIKeyUEUUWVGAPBWQOK-JULPPZSOSA-N
XLogP3.40
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,5S,7R,9R,10S,14R,19S)-19-ethyl-7-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,15,21-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,7R,9R,10S,14R,19S)-19-ethyl-7-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,15,21-trione?
The IUPAC name of (1S,2R,5S,7R,9R,10S,14R,19S)-19-ethyl-7-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,15,21-trione (CID 10046550) is (1S,2R,5S,7R,9R,10S,14R,19S)-19-ethyl-7-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,15,21-trione.
What is the SMILES notation for (1S,2R,5S,7R,9R,10S,14R,19S)-19-ethyl-7-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,15,21-trione?
The canonical SMILES for (1S,2R,5S,7R,9R,10S,14R,19S)-19-ethyl-7-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,15,21-trione is CC[C@H]1CCCC(=O)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O)C[C@@H]34)[C@@H]2CC(=O)O1.
What is the InChIKey of (1S,2R,5S,7R,9R,10S,14R,19S)-19-ethyl-7-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,15,21-trione?
The InChIKey is UEUUWVGAPBWQOK-JULPPZSOSA-N. The full InChI is InChI=1S/C24H32O5/c1-3-16-5-4-6-22(26)13(2)24(28)21-11-19-17(20(21)12-23(27)29-16)8-7-14-9-15(25)10-18(14)19/h7-8,11,13-20,25H,3-6,9-10,12H2,1-2H3/t13-,14-,15-,16+,17-,18-,19-,20+/m1/s1.
What are the key properties of (1S,2R,5S,7R,9R,10S,14R,19S)-19-ethyl-7-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,15,21-trione?
(1S,2R,5S,7R,9R,10S,14R,19S)-19-ethyl-7-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,15,21-trione has a molecular weight of 400.52 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,7R,9R,10S,14R,19S)-19-ethyl-7-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,15,21-trione is sourced from PubChem (CID 10046550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).