(4R,6R,8R)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),16,18-triene-2,13-dione

C18H22O6 — CID 44566247

IUPAC(4R,6R,8R)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),16,18-triene-2,13-dione
SMILESC[C@@H]1C[C@H]2O[C@@H]2CCCCC(=O)Cc2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C18H22O6/c1-10-6-16-15(24-16)5-3-2-4-12(19)7-11-8-13(20)9-14(21)17(11)18(22)23-10/h8-10,15-16,20-21H,2-7H2,1H3/t10-,15-,16-/m1/s1
InChIKeyYXPSTSCHAVSCKS-UHNFBRDESA-N
MW334.37 g/mol
LogP2.49
Rot. Bonds

About (4R,6R,8R)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),16,18-triene-2,13-dione

(4R,6R,8R)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),16,18-triene-2,13-dione (PubChem CID 44566247) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is (4R,6R,8R)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),16,18-triene-2,13-dione.

Molecular Properties

Compound Name(4R,6R,8R)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),16,18-triene-2,13-dione
PubChem CID44566247
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Name(4R,6R,8R)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),16,18-triene-2,13-dione
SMILESC[C@@H]1C[C@H]2O[C@@H]2CCCCC(=O)Cc2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C18H22O6/c1-10-6-16-15(24-16)5-3-2-4-12(19)7-11-8-13(20)9-14(21)17(11)18(22)23-10/h8-10,15-16,20-21H,2-7H2,1H3/t10-,15-,16-/m1/s1
InChIKeyYXPSTSCHAVSCKS-UHNFBRDESA-N
XLogP2.49
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4R,6R,8R)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),16,18-triene-2,13-dione?
The IUPAC name of (4R,6R,8R)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),16,18-triene-2,13-dione (CID 44566247) is (4R,6R,8R)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),16,18-triene-2,13-dione.
What is the SMILES notation for (4R,6R,8R)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),16,18-triene-2,13-dione?
The canonical SMILES for (4R,6R,8R)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),16,18-triene-2,13-dione is C[C@@H]1C[C@H]2O[C@@H]2CCCCC(=O)Cc2cc(O)cc(O)c2C(=O)O1.
What is the InChIKey of (4R,6R,8R)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),16,18-triene-2,13-dione?
The InChIKey is YXPSTSCHAVSCKS-UHNFBRDESA-N. The full InChI is InChI=1S/C18H22O6/c1-10-6-16-15(24-16)5-3-2-4-12(19)7-11-8-13(20)9-14(21)17(11)18(22)23-10/h8-10,15-16,20-21H,2-7H2,1H3/t10-,15-,16-/m1/s1.
What are the key properties of (4R,6R,8R)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),16,18-triene-2,13-dione?
(4R,6R,8R)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),16,18-triene-2,13-dione has a molecular weight of 334.37 g/mol, XLogP of 2.49, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R,8R)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),16,18-triene-2,13-dione is sourced from PubChem (CID 44566247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).