(1S,2E,6S,10S,11R,13E,15S,16R,18R,20S)-6-ethyl-10,18-dihydroxy-11-methyl-5-oxatricyclo[13.7.0.016,20]docosa-2,13,21-triene-4,12-dione

C24H34O5 — CID 90659227

IUPAC(1S,2E,6S,10S,11R,13E,15S,16R,18R,20S)-6-ethyl-10,18-dihydroxy-11-methyl-5-oxatricyclo[13.7.0.016,20]docosa-2,13,21-triene-4,12-dione
SMILESCC[C@H]1CCC[C@H](O)[C@@H](C)C(=O)/C=C/[C@H]2[C@@H]3C[C@H](O)C[C@H]3C=C[C@H]2/C=C/C(=O)O1
InChIInChI=1S/C24H34O5/c1-3-19-5-4-6-22(26)15(2)23(27)11-10-20-16(9-12-24(28)29-19)7-8-17-13-18(25)14-21(17)20/h7-12,15-22,25-26H,3-6,13-14H2,1-2H3/b11-10+,12-9+/t15-,16+,17-,18-,19+,20-,21-,22+/m1/s1
InChIKeyBINMOURRBYQUKD-MBPIVLONSA-N
MW402.53 g/mol
LogP3.36
Rot. Bonds1

About (1S,2E,6S,10S,11R,13E,15S,16R,18R,20S)-6-ethyl-10,18-dihydroxy-11-methyl-5-oxatricyclo[13.7.0.016,20]docosa-2,13,21-triene-4,12-dione

(1S,2E,6S,10S,11R,13E,15S,16R,18R,20S)-6-ethyl-10,18-dihydroxy-11-methyl-5-oxatricyclo[13.7.0.016,20]docosa-2,13,21-triene-4,12-dione (PubChem CID 90659227) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is (1S,2E,6S,10S,11R,13E,15S,16R,18R,20S)-6-ethyl-10,18-dihydroxy-11-methyl-5-oxatricyclo[13.7.0.016,20]docosa-2,13,21-triene-4,12-dione.

Molecular Properties

Compound Name(1S,2E,6S,10S,11R,13E,15S,16R,18R,20S)-6-ethyl-10,18-dihydroxy-11-methyl-5-oxatricyclo[13.7.0.016,20]docosa-2,13,21-triene-4,12-dione
PubChem CID90659227
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name(1S,2E,6S,10S,11R,13E,15S,16R,18R,20S)-6-ethyl-10,18-dihydroxy-11-methyl-5-oxatricyclo[13.7.0.016,20]docosa-2,13,21-triene-4,12-dione
SMILESCC[C@H]1CCC[C@H](O)[C@@H](C)C(=O)/C=C/[C@H]2[C@@H]3C[C@H](O)C[C@H]3C=C[C@H]2/C=C/C(=O)O1
InChIInChI=1S/C24H34O5/c1-3-19-5-4-6-22(26)15(2)23(27)11-10-20-16(9-12-24(28)29-19)7-8-17-13-18(25)14-21(17)20/h7-12,15-22,25-26H,3-6,13-14H2,1-2H3/b11-10+,12-9+/t15-,16+,17-,18-,19+,20-,21-,22+/m1/s1
InChIKeyBINMOURRBYQUKD-MBPIVLONSA-N
XLogP3.36
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2E,6S,10S,11R,13E,15S,16R,18R,20S)-6-ethyl-10,18-dihydroxy-11-methyl-5-oxatricyclo[13.7.0.016,20]docosa-2,13,21-triene-4,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2E,6S,10S,11R,13E,15S,16R,18R,20S)-6-ethyl-10,18-dihydroxy-11-methyl-5-oxatricyclo[13.7.0.016,20]docosa-2,13,21-triene-4,12-dione?
The IUPAC name of (1S,2E,6S,10S,11R,13E,15S,16R,18R,20S)-6-ethyl-10,18-dihydroxy-11-methyl-5-oxatricyclo[13.7.0.016,20]docosa-2,13,21-triene-4,12-dione (CID 90659227) is (1S,2E,6S,10S,11R,13E,15S,16R,18R,20S)-6-ethyl-10,18-dihydroxy-11-methyl-5-oxatricyclo[13.7.0.016,20]docosa-2,13,21-triene-4,12-dione.
What is the SMILES notation for (1S,2E,6S,10S,11R,13E,15S,16R,18R,20S)-6-ethyl-10,18-dihydroxy-11-methyl-5-oxatricyclo[13.7.0.016,20]docosa-2,13,21-triene-4,12-dione?
The canonical SMILES for (1S,2E,6S,10S,11R,13E,15S,16R,18R,20S)-6-ethyl-10,18-dihydroxy-11-methyl-5-oxatricyclo[13.7.0.016,20]docosa-2,13,21-triene-4,12-dione is CC[C@H]1CCC[C@H](O)[C@@H](C)C(=O)/C=C/[C@H]2[C@@H]3C[C@H](O)C[C@H]3C=C[C@H]2/C=C/C(=O)O1.
What is the InChIKey of (1S,2E,6S,10S,11R,13E,15S,16R,18R,20S)-6-ethyl-10,18-dihydroxy-11-methyl-5-oxatricyclo[13.7.0.016,20]docosa-2,13,21-triene-4,12-dione?
The InChIKey is BINMOURRBYQUKD-MBPIVLONSA-N. The full InChI is InChI=1S/C24H34O5/c1-3-19-5-4-6-22(26)15(2)23(27)11-10-20-16(9-12-24(28)29-19)7-8-17-13-18(25)14-21(17)20/h7-12,15-22,25-26H,3-6,13-14H2,1-2H3/b11-10+,12-9+/t15-,16+,17-,18-,19+,20-,21-,22+/m1/s1.
What are the key properties of (1S,2E,6S,10S,11R,13E,15S,16R,18R,20S)-6-ethyl-10,18-dihydroxy-11-methyl-5-oxatricyclo[13.7.0.016,20]docosa-2,13,21-triene-4,12-dione?
(1S,2E,6S,10S,11R,13E,15S,16R,18R,20S)-6-ethyl-10,18-dihydroxy-11-methyl-5-oxatricyclo[13.7.0.016,20]docosa-2,13,21-triene-4,12-dione has a molecular weight of 402.53 g/mol, XLogP of 3.36, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,6S,10S,11R,13E,15S,16R,18R,20S)-6-ethyl-10,18-dihydroxy-11-methyl-5-oxatricyclo[13.7.0.016,20]docosa-2,13,21-triene-4,12-dione is sourced from PubChem (CID 90659227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).