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

C28H24O4 — CID 16751118

IUPAC2,16-dioxapentacyclo[22.2.2.13,7.117,21.010,15]triaconta-1(26),3,5,7(30),10(15),11,13,17,19,21(29),24,27-dodecaene-4,12-diol
SMILESOc1ccc2c(c1)CCc1ccc(O)c(c1)Oc1ccc(cc1)CCc1cccc(c1)O2
InChIInChI=1S/C28H24O4/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/h1-3,7-9,11-18,29-30H,4-6,10H2
InChIKeyCAERJCHUDDRZHL-UHFFFAOYSA-N
MW424.50 g/mol
LogP6.57
Rot. Bonds

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

2,16-dioxapentacyclo[22.2.2.13,7.117,21.010,15]triaconta-1(26),3,5,7(30),10(15),11,13,17,19,21(29),24,27-dodecaene-4,12-diol (PubChem CID 16751118) has the molecular formula C28H24O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 2,16-dioxapentacyclo[22.2.2.13,7.117,21.010,15]triaconta-1(26),3,5,7(30),10(15),11,13,17,19,21(29),24,27-dodecaene-4,12-diol.

Molecular Properties

Compound Name2,16-dioxapentacyclo[22.2.2.13,7.117,21.010,15]triaconta-1(26),3,5,7(30),10(15),11,13,17,19,21(29),24,27-dodecaene-4,12-diol
PubChem CID16751118
Molecular FormulaC28H24O4
Molecular Weight424.50 g/mol
Exact Mass424.17
IUPAC Name2,16-dioxapentacyclo[22.2.2.13,7.117,21.010,15]triaconta-1(26),3,5,7(30),10(15),11,13,17,19,21(29),24,27-dodecaene-4,12-diol
SMILESOc1ccc2c(c1)CCc1ccc(O)c(c1)Oc1ccc(cc1)CCc1cccc(c1)O2
InChIInChI=1S/C28H24O4/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/h1-3,7-9,11-18,29-30H,4-6,10H2
InChIKeyCAERJCHUDDRZHL-UHFFFAOYSA-N
XLogP6.57
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 2,16-dioxapentacyclo[22.2.2.13,7.117,21.010,15]triaconta-1(26),3,5,7(30),10(15),11,13,17,19,21(29),24,27-dodecaene-4,12-diol?
The IUPAC name of 2,16-dioxapentacyclo[22.2.2.13,7.117,21.010,15]triaconta-1(26),3,5,7(30),10(15),11,13,17,19,21(29),24,27-dodecaene-4,12-diol (CID 16751118) is 2,16-dioxapentacyclo[22.2.2.13,7.117,21.010,15]triaconta-1(26),3,5,7(30),10(15),11,13,17,19,21(29),24,27-dodecaene-4,12-diol.
What is the SMILES notation for 2,16-dioxapentacyclo[22.2.2.13,7.117,21.010,15]triaconta-1(26),3,5,7(30),10(15),11,13,17,19,21(29),24,27-dodecaene-4,12-diol?
The canonical SMILES for 2,16-dioxapentacyclo[22.2.2.13,7.117,21.010,15]triaconta-1(26),3,5,7(30),10(15),11,13,17,19,21(29),24,27-dodecaene-4,12-diol is Oc1ccc2c(c1)CCc1ccc(O)c(c1)Oc1ccc(cc1)CCc1cccc(c1)O2.
What is the InChIKey of 2,16-dioxapentacyclo[22.2.2.13,7.117,21.010,15]triaconta-1(26),3,5,7(30),10(15),11,13,17,19,21(29),24,27-dodecaene-4,12-diol?
The InChIKey is CAERJCHUDDRZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O4/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/h1-3,7-9,11-18,29-30H,4-6,10H2.
What are the key properties of 2,16-dioxapentacyclo[22.2.2.13,7.117,21.010,15]triaconta-1(26),3,5,7(30),10(15),11,13,17,19,21(29),24,27-dodecaene-4,12-diol?
2,16-dioxapentacyclo[22.2.2.13,7.117,21.010,15]triaconta-1(26),3,5,7(30),10(15),11,13,17,19,21(29),24,27-dodecaene-4,12-diol has a molecular weight of 424.50 g/mol, XLogP of 6.57, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,16-dioxapentacyclo[22.2.2.13,7.117,21.010,15]triaconta-1(26),3,5,7(30),10(15),11,13,17,19,21(29),24,27-dodecaene-4,12-diol is sourced from PubChem (CID 16751118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).