(8E)-2,16-dioxapentacyclo[22.2.2.13,7.117,21.010,15]triaconta-1(26),3,5,7(30),8,10(15),11,13,17,19,21(29),24,27-tridecaene-4,12-diol

C28H22O4 — CID 44584308

IUPAC(8E)-2,16-dioxapentacyclo[22.2.2.13,7.117,21.010,15]triaconta-1(26),3,5,7(30),8,10(15),11,13,17,19,21(29),24,27-tridecaene-4,12-diol
SMILESOc1ccc2c(c1)/C=C\c1ccc(O)c(c1)Oc1ccc(cc1)CCc1cccc(c1)O2
InChIInChI=1S/C28H22O4/c29-23-11-15-27-22(18-23)10-6-21-9-14-26(30)28(17-21)31-24-12-7-19(8-13-24)4-5-20-2-1-3-25(16-20)32-27/h1-3,6-18,29-30H,4-5H2/b10-6-
InChIKeyMOTBWTKNDKAKBC-POHAHGRESA-N
MW422.48 g/mol
LogP6.95
Rot. Bonds

About (8E)-2,16-dioxapentacyclo[22.2.2.13,7.117,21.010,15]triaconta-1(26),3,5,7(30),8,10(15),11,13,17,19,21(29),24,27-tridecaene-4,12-diol

(8E)-2,16-dioxapentacyclo[22.2.2.13,7.117,21.010,15]triaconta-1(26),3,5,7(30),8,10(15),11,13,17,19,21(29),24,27-tridecaene-4,12-diol (PubChem CID 44584308) has the molecular formula C28H22O4 and a molecular weight of 422.48 g/mol. Its IUPAC name is (8E)-2,16-dioxapentacyclo[22.2.2.13,7.117,21.010,15]triaconta-1(26),3,5,7(30),8,10(15),11,13,17,19,21(29),24,27-tridecaene-4,12-diol.

Molecular Properties

Compound Name(8E)-2,16-dioxapentacyclo[22.2.2.13,7.117,21.010,15]triaconta-1(26),3,5,7(30),8,10(15),11,13,17,19,21(29),24,27-tridecaene-4,12-diol
PubChem CID44584308
Molecular FormulaC28H22O4
Molecular Weight422.48 g/mol
Exact Mass422.15
IUPAC Name(8E)-2,16-dioxapentacyclo[22.2.2.13,7.117,21.010,15]triaconta-1(26),3,5,7(30),8,10(15),11,13,17,19,21(29),24,27-tridecaene-4,12-diol
SMILESOc1ccc2c(c1)/C=C\c1ccc(O)c(c1)Oc1ccc(cc1)CCc1cccc(c1)O2
InChIInChI=1S/C28H22O4/c29-23-11-15-27-22(18-23)10-6-21-9-14-26(30)28(17-21)31-24-12-7-19(8-13-24)4-5-20-2-1-3-25(16-20)32-27/h1-3,6-18,29-30H,4-5H2/b10-6-
InChIKeyMOTBWTKNDKAKBC-POHAHGRESA-N
XLogP6.95
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8E)-2,16-dioxapentacyclo[22.2.2.13,7.117,21.010,15]triaconta-1(26),3,5,7(30),8,10(15),11,13,17,19,21(29),24,27-tridecaene-4,12-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8E)-2,16-dioxapentacyclo[22.2.2.13,7.117,21.010,15]triaconta-1(26),3,5,7(30),8,10(15),11,13,17,19,21(29),24,27-tridecaene-4,12-diol?
The IUPAC name of (8E)-2,16-dioxapentacyclo[22.2.2.13,7.117,21.010,15]triaconta-1(26),3,5,7(30),8,10(15),11,13,17,19,21(29),24,27-tridecaene-4,12-diol (CID 44584308) is (8E)-2,16-dioxapentacyclo[22.2.2.13,7.117,21.010,15]triaconta-1(26),3,5,7(30),8,10(15),11,13,17,19,21(29),24,27-tridecaene-4,12-diol.
What is the SMILES notation for (8E)-2,16-dioxapentacyclo[22.2.2.13,7.117,21.010,15]triaconta-1(26),3,5,7(30),8,10(15),11,13,17,19,21(29),24,27-tridecaene-4,12-diol?
The canonical SMILES for (8E)-2,16-dioxapentacyclo[22.2.2.13,7.117,21.010,15]triaconta-1(26),3,5,7(30),8,10(15),11,13,17,19,21(29),24,27-tridecaene-4,12-diol is Oc1ccc2c(c1)/C=C\c1ccc(O)c(c1)Oc1ccc(cc1)CCc1cccc(c1)O2.
What is the InChIKey of (8E)-2,16-dioxapentacyclo[22.2.2.13,7.117,21.010,15]triaconta-1(26),3,5,7(30),8,10(15),11,13,17,19,21(29),24,27-tridecaene-4,12-diol?
The InChIKey is MOTBWTKNDKAKBC-POHAHGRESA-N. The full InChI is InChI=1S/C28H22O4/c29-23-11-15-27-22(18-23)10-6-21-9-14-26(30)28(17-21)31-24-12-7-19(8-13-24)4-5-20-2-1-3-25(16-20)32-27/h1-3,6-18,29-30H,4-5H2/b10-6-.
What are the key properties of (8E)-2,16-dioxapentacyclo[22.2.2.13,7.117,21.010,15]triaconta-1(26),3,5,7(30),8,10(15),11,13,17,19,21(29),24,27-tridecaene-4,12-diol?
(8E)-2,16-dioxapentacyclo[22.2.2.13,7.117,21.010,15]triaconta-1(26),3,5,7(30),8,10(15),11,13,17,19,21(29),24,27-tridecaene-4,12-diol has a molecular weight of 422.48 g/mol, XLogP of 6.95, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-2,16-dioxapentacyclo[22.2.2.13,7.117,21.010,15]triaconta-1(26),3,5,7(30),8,10(15),11,13,17,19,21(29),24,27-tridecaene-4,12-diol is sourced from PubChem (CID 44584308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).