(1R,13S,14S,18R,19S)-2,9,16-trioxatetracyclo[11.9.2.014,18.019,23]tetracos-23-ene-15,17-dione

C21H30O5 — CID 54672265

IUPAC(1R,13S,14S,18R,19S)-2,9,16-trioxatetracyclo[11.9.2.014,18.019,23]tetracos-23-ene-15,17-dione
SMILESO=C1OC(=O)[C@H]2[C@@H]1[C@@H]1C=C3[C@H]2CCC[C@H]3OCCCCCCOCCC1
InChIInChI=1S/C21H30O5/c22-20-18-14-7-6-11-24-10-3-1-2-4-12-25-17-9-5-8-15(16(17)13-14)19(18)21(23)26-20/h13-15,17-19H,1-12H2/t14-,15+,17+,18-,19+/m0/s1
InChIKeyRXTVAGXKCCJVNF-CSQLCUNESA-N
MW362.47 g/mol
LogP3.41
Rot. Bonds

About (1R,13S,14S,18R,19S)-2,9,16-trioxatetracyclo[11.9.2.014,18.019,23]tetracos-23-ene-15,17-dione

(1R,13S,14S,18R,19S)-2,9,16-trioxatetracyclo[11.9.2.014,18.019,23]tetracos-23-ene-15,17-dione (PubChem CID 54672265) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is (1R,13S,14S,18R,19S)-2,9,16-trioxatetracyclo[11.9.2.014,18.019,23]tetracos-23-ene-15,17-dione.

Molecular Properties

Compound Name(1R,13S,14S,18R,19S)-2,9,16-trioxatetracyclo[11.9.2.014,18.019,23]tetracos-23-ene-15,17-dione
PubChem CID54672265
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name(1R,13S,14S,18R,19S)-2,9,16-trioxatetracyclo[11.9.2.014,18.019,23]tetracos-23-ene-15,17-dione
SMILESO=C1OC(=O)[C@H]2[C@@H]1[C@@H]1C=C3[C@H]2CCC[C@H]3OCCCCCCOCCC1
InChIInChI=1S/C21H30O5/c22-20-18-14-7-6-11-24-10-3-1-2-4-12-25-17-9-5-8-15(16(17)13-14)19(18)21(23)26-20/h13-15,17-19H,1-12H2/t14-,15+,17+,18-,19+/m0/s1
InChIKeyRXTVAGXKCCJVNF-CSQLCUNESA-N
XLogP3.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,13S,14S,18R,19S)-2,9,16-trioxatetracyclo[11.9.2.014,18.019,23]tetracos-23-ene-15,17-dione?
The IUPAC name of (1R,13S,14S,18R,19S)-2,9,16-trioxatetracyclo[11.9.2.014,18.019,23]tetracos-23-ene-15,17-dione (CID 54672265) is (1R,13S,14S,18R,19S)-2,9,16-trioxatetracyclo[11.9.2.014,18.019,23]tetracos-23-ene-15,17-dione.
What is the SMILES notation for (1R,13S,14S,18R,19S)-2,9,16-trioxatetracyclo[11.9.2.014,18.019,23]tetracos-23-ene-15,17-dione?
The canonical SMILES for (1R,13S,14S,18R,19S)-2,9,16-trioxatetracyclo[11.9.2.014,18.019,23]tetracos-23-ene-15,17-dione is O=C1OC(=O)[C@H]2[C@@H]1[C@@H]1C=C3[C@H]2CCC[C@H]3OCCCCCCOCCC1.
What is the InChIKey of (1R,13S,14S,18R,19S)-2,9,16-trioxatetracyclo[11.9.2.014,18.019,23]tetracos-23-ene-15,17-dione?
The InChIKey is RXTVAGXKCCJVNF-CSQLCUNESA-N. The full InChI is InChI=1S/C21H30O5/c22-20-18-14-7-6-11-24-10-3-1-2-4-12-25-17-9-5-8-15(16(17)13-14)19(18)21(23)26-20/h13-15,17-19H,1-12H2/t14-,15+,17+,18-,19+/m0/s1.
What are the key properties of (1R,13S,14S,18R,19S)-2,9,16-trioxatetracyclo[11.9.2.014,18.019,23]tetracos-23-ene-15,17-dione?
(1R,13S,14S,18R,19S)-2,9,16-trioxatetracyclo[11.9.2.014,18.019,23]tetracos-23-ene-15,17-dione has a molecular weight of 362.47 g/mol, XLogP of 3.41, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13S,14S,18R,19S)-2,9,16-trioxatetracyclo[11.9.2.014,18.019,23]tetracos-23-ene-15,17-dione is sourced from PubChem (CID 54672265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).