2,16-dioxapentacyclo[23.2.2.13,7.010,15.017,22]triaconta-1(27),3,5,7(30),10(15),11,13,17(22),18,20,25,28-dodecaene-4,12,18-triol

C28H24O5 — CID 71593293

IUPAC2,16-dioxapentacyclo[23.2.2.13,7.010,15.017,22]triaconta-1(27),3,5,7(30),10(15),11,13,17(22),18,20,25,28-dodecaene-4,12,18-triol
SMILESOc1ccc2c(c1)CCc1ccc(O)c(c1)Oc1ccc(cc1)CCc1cccc(O)c1O2
InChIInChI=1S/C28H24O5/c29-22-11-15-26-21(17-22)10-5-19-8-14-24(30)27(16-19)32-23-12-6-18(7-13-23)4-9-20-2-1-3-25(31)28(20)33-26/h1-3,6-8,11-17,29-31H,4-5,9-10H2
InChIKeyFFQUPBRNTTYCJX-UHFFFAOYSA-N
MW440.50 g/mol
LogP6.27
Rot. Bonds

About 2,16-dioxapentacyclo[23.2.2.13,7.010,15.017,22]triaconta-1(27),3,5,7(30),10(15),11,13,17(22),18,20,25,28-dodecaene-4,12,18-triol

2,16-dioxapentacyclo[23.2.2.13,7.010,15.017,22]triaconta-1(27),3,5,7(30),10(15),11,13,17(22),18,20,25,28-dodecaene-4,12,18-triol (PubChem CID 71593293) has the molecular formula C28H24O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2,16-dioxapentacyclo[23.2.2.13,7.010,15.017,22]triaconta-1(27),3,5,7(30),10(15),11,13,17(22),18,20,25,28-dodecaene-4,12,18-triol.

Molecular Properties

Compound Name2,16-dioxapentacyclo[23.2.2.13,7.010,15.017,22]triaconta-1(27),3,5,7(30),10(15),11,13,17(22),18,20,25,28-dodecaene-4,12,18-triol
PubChem CID71593293
Molecular FormulaC28H24O5
Molecular Weight440.50 g/mol
Exact Mass440.16
IUPAC Name2,16-dioxapentacyclo[23.2.2.13,7.010,15.017,22]triaconta-1(27),3,5,7(30),10(15),11,13,17(22),18,20,25,28-dodecaene-4,12,18-triol
SMILESOc1ccc2c(c1)CCc1ccc(O)c(c1)Oc1ccc(cc1)CCc1cccc(O)c1O2
InChIInChI=1S/C28H24O5/c29-22-11-15-26-21(17-22)10-5-19-8-14-24(30)27(16-19)32-23-12-6-18(7-13-23)4-9-20-2-1-3-25(31)28(20)33-26/h1-3,6-8,11-17,29-31H,4-5,9-10H2
InChIKeyFFQUPBRNTTYCJX-UHFFFAOYSA-N
XLogP6.27
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2,16-dioxapentacyclo[23.2.2.13,7.010,15.017,22]triaconta-1(27),3,5,7(30),10(15),11,13,17(22),18,20,25,28-dodecaene-4,12,18-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,16-dioxapentacyclo[23.2.2.13,7.010,15.017,22]triaconta-1(27),3,5,7(30),10(15),11,13,17(22),18,20,25,28-dodecaene-4,12,18-triol?
The IUPAC name of 2,16-dioxapentacyclo[23.2.2.13,7.010,15.017,22]triaconta-1(27),3,5,7(30),10(15),11,13,17(22),18,20,25,28-dodecaene-4,12,18-triol (CID 71593293) is 2,16-dioxapentacyclo[23.2.2.13,7.010,15.017,22]triaconta-1(27),3,5,7(30),10(15),11,13,17(22),18,20,25,28-dodecaene-4,12,18-triol.
What is the SMILES notation for 2,16-dioxapentacyclo[23.2.2.13,7.010,15.017,22]triaconta-1(27),3,5,7(30),10(15),11,13,17(22),18,20,25,28-dodecaene-4,12,18-triol?
The canonical SMILES for 2,16-dioxapentacyclo[23.2.2.13,7.010,15.017,22]triaconta-1(27),3,5,7(30),10(15),11,13,17(22),18,20,25,28-dodecaene-4,12,18-triol is Oc1ccc2c(c1)CCc1ccc(O)c(c1)Oc1ccc(cc1)CCc1cccc(O)c1O2.
What is the InChIKey of 2,16-dioxapentacyclo[23.2.2.13,7.010,15.017,22]triaconta-1(27),3,5,7(30),10(15),11,13,17(22),18,20,25,28-dodecaene-4,12,18-triol?
The InChIKey is FFQUPBRNTTYCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O5/c29-22-11-15-26-21(17-22)10-5-19-8-14-24(30)27(16-19)32-23-12-6-18(7-13-23)4-9-20-2-1-3-25(31)28(20)33-26/h1-3,6-8,11-17,29-31H,4-5,9-10H2.
What are the key properties of 2,16-dioxapentacyclo[23.2.2.13,7.010,15.017,22]triaconta-1(27),3,5,7(30),10(15),11,13,17(22),18,20,25,28-dodecaene-4,12,18-triol?
2,16-dioxapentacyclo[23.2.2.13,7.010,15.017,22]triaconta-1(27),3,5,7(30),10(15),11,13,17(22),18,20,25,28-dodecaene-4,12,18-triol has a molecular weight of 440.50 g/mol, XLogP of 6.27, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,16-dioxapentacyclo[23.2.2.13,7.010,15.017,22]triaconta-1(27),3,5,7(30),10(15),11,13,17(22),18,20,25,28-dodecaene-4,12,18-triol is sourced from PubChem (CID 71593293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).