(4R,6R,8R,9Z,11E)-17,19-dimethoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione

C20H22O6 — CID 44566246

IUPAC(4R,6R,8R,9Z,11E)-17,19-dimethoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
SMILESCOc1cc2c(c(OC)c1)C(=O)O[C@H](C)C[C@H]1O[C@@H]1/C=C/C=C/C(=O)C2
InChIInChI=1S/C20H22O6/c1-12-8-17-16(26-17)7-5-4-6-14(21)9-13-10-15(23-2)11-18(24-3)19(13)20(22)25-12/h4-7,10-12,16-17H,8-9H2,1-3H3/b6-4+,7-5+/t12-,16-,17-/m1/s1
InChIKeyYOOKPIGRXLTXFP-KHSJTDRXSA-N
MW358.39 g/mol
LogP2.64
Rot. Bonds2

About (4R,6R,8R,9Z,11E)-17,19-dimethoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione

(4R,6R,8R,9Z,11E)-17,19-dimethoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione (PubChem CID 44566246) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is (4R,6R,8R,9Z,11E)-17,19-dimethoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione.

Molecular Properties

Compound Name(4R,6R,8R,9Z,11E)-17,19-dimethoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
PubChem CID44566246
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name(4R,6R,8R,9Z,11E)-17,19-dimethoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
SMILESCOc1cc2c(c(OC)c1)C(=O)O[C@H](C)C[C@H]1O[C@@H]1/C=C/C=C/C(=O)C2
InChIInChI=1S/C20H22O6/c1-12-8-17-16(26-17)7-5-4-6-14(21)9-13-10-15(23-2)11-18(24-3)19(13)20(22)25-12/h4-7,10-12,16-17H,8-9H2,1-3H3/b6-4+,7-5+/t12-,16-,17-/m1/s1
InChIKeyYOOKPIGRXLTXFP-KHSJTDRXSA-N
XLogP2.64
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R,6R,8R,9Z,11E)-17,19-dimethoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6R,8R,9Z,11E)-17,19-dimethoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione?
The IUPAC name of (4R,6R,8R,9Z,11E)-17,19-dimethoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione (CID 44566246) is (4R,6R,8R,9Z,11E)-17,19-dimethoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione.
What is the SMILES notation for (4R,6R,8R,9Z,11E)-17,19-dimethoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione?
The canonical SMILES for (4R,6R,8R,9Z,11E)-17,19-dimethoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione is COc1cc2c(c(OC)c1)C(=O)O[C@H](C)C[C@H]1O[C@@H]1/C=C/C=C/C(=O)C2.
What is the InChIKey of (4R,6R,8R,9Z,11E)-17,19-dimethoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione?
The InChIKey is YOOKPIGRXLTXFP-KHSJTDRXSA-N. The full InChI is InChI=1S/C20H22O6/c1-12-8-17-16(26-17)7-5-4-6-14(21)9-13-10-15(23-2)11-18(24-3)19(13)20(22)25-12/h4-7,10-12,16-17H,8-9H2,1-3H3/b6-4+,7-5+/t12-,16-,17-/m1/s1.
What are the key properties of (4R,6R,8R,9Z,11E)-17,19-dimethoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione?
(4R,6R,8R,9Z,11E)-17,19-dimethoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione has a molecular weight of 358.39 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R,8R,9Z,11E)-17,19-dimethoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione is sourced from PubChem (CID 44566246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).