(4R,6S,8S,11E)-17,19-dihydroxy-4-propyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione

C20H24O6 — CID 88571435

IUPAC(4R,6S,8S,11E)-17,19-dihydroxy-4-propyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione
SMILESCCC[C@@H]1C[C@@H]2O[C@H]2CC/C=C/C(=O)Cc2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C20H24O6/c1-2-5-15-11-18-17(26-18)7-4-3-6-13(21)8-12-9-14(22)10-16(23)19(12)20(24)25-15/h3,6,9-10,15,17-18,22-23H,2,4-5,7-8,11H2,1H3/b6-3+/t15-,17+,18+/m1/s1
InChIKeyMZGURQHCAKALJI-CJQDLWCSSA-N
MW360.41 g/mol
LogP3.04
Rot. Bonds2

About (4R,6S,8S,11E)-17,19-dihydroxy-4-propyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione

(4R,6S,8S,11E)-17,19-dihydroxy-4-propyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione (PubChem CID 88571435) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is (4R,6S,8S,11E)-17,19-dihydroxy-4-propyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione.

Molecular Properties

Compound Name(4R,6S,8S,11E)-17,19-dihydroxy-4-propyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione
PubChem CID88571435
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name(4R,6S,8S,11E)-17,19-dihydroxy-4-propyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione
SMILESCCC[C@@H]1C[C@@H]2O[C@H]2CC/C=C/C(=O)Cc2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C20H24O6/c1-2-5-15-11-18-17(26-18)7-4-3-6-13(21)8-12-9-14(22)10-16(23)19(12)20(24)25-15/h3,6,9-10,15,17-18,22-23H,2,4-5,7-8,11H2,1H3/b6-3+/t15-,17+,18+/m1/s1
InChIKeyMZGURQHCAKALJI-CJQDLWCSSA-N
XLogP3.04
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (4R,6S,8S,11E)-17,19-dihydroxy-4-propyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6S,8S,11E)-17,19-dihydroxy-4-propyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione?
The IUPAC name of (4R,6S,8S,11E)-17,19-dihydroxy-4-propyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione (CID 88571435) is (4R,6S,8S,11E)-17,19-dihydroxy-4-propyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione.
What is the SMILES notation for (4R,6S,8S,11E)-17,19-dihydroxy-4-propyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione?
The canonical SMILES for (4R,6S,8S,11E)-17,19-dihydroxy-4-propyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione is CCC[C@@H]1C[C@@H]2O[C@H]2CC/C=C/C(=O)Cc2cc(O)cc(O)c2C(=O)O1.
What is the InChIKey of (4R,6S,8S,11E)-17,19-dihydroxy-4-propyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione?
The InChIKey is MZGURQHCAKALJI-CJQDLWCSSA-N. The full InChI is InChI=1S/C20H24O6/c1-2-5-15-11-18-17(26-18)7-4-3-6-13(21)8-12-9-14(22)10-16(23)19(12)20(24)25-15/h3,6,9-10,15,17-18,22-23H,2,4-5,7-8,11H2,1H3/b6-3+/t15-,17+,18+/m1/s1.
What are the key properties of (4R,6S,8S,11E)-17,19-dihydroxy-4-propyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione?
(4R,6S,8S,11E)-17,19-dihydroxy-4-propyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione has a molecular weight of 360.41 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,8S,11E)-17,19-dihydroxy-4-propyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione is sourced from PubChem (CID 88571435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).