2,15-dioxapentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(27),3(30),4,6,10,12,14(29),16(28),17,19,23,25-dodecaene-4,5,12,13,17,18,25,26-octol

C28H24O10 — CID 172870389

About 2,15-dioxapentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(27),3(30),4,6,10,12,14(29),16(28),17,19,23,25-dodecaene-4,5,12,13,17,18,25,26-octol

2,15-dioxapentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(27),3(30),4,6,10,12,14(29),16(28),17,19,23,25-dodecaene-4,5,12,13,17,18,25,26-octol (PubChem CID 172870389) has the molecular formula C28H24O10 and a molecular weight of 520.49 g/mol. Its IUPAC name is 2,15-dioxapentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(27),3(30),4,6,10,12,14(29),16(28),17,19,23,25-dodecaene-4,5,12,13,17,18,25,26-octol.

Molecular Properties

• Compound Name: 2,15-dioxapentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(27),3(30),4,6,10,12,14(29),16(28),17,19,23,25-dodecaene-4,5,12,13,17,18,25,26-octol
• PubChem CID: 172870389
• Molecular Formula: C28H24O10
• Molecular Weight: 520.49 g/mol
• Exact Mass: 520.14
• IUPAC Name: 2,15-dioxapentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(27),3(30),4,6,10,12,14(29),16(28),17,19,23,25-dodecaene-4,5,12,13,17,18,25,26-octol
• SMILES: Oc1cc2cc(c1O)Oc1cc(cc(O)c1O)CCc1cc(O)c(O)c(c1)Oc1cc(cc(O)c1O)CC2
• InChI: InChI=1S/C28H24O10/c29-17-5-13-1-2-14-6-18(30)26(34)22(10-14)38-24-12-16(8-20(32)28(24)36)4-3-15-7-19(31)27(35)23(11-15)37-21(9-13)25(17)33/h5-12,29-36H,1-4H2
• InChIKey: CILACWWBMAGXMA-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 180.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.49
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,15-dioxapentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(27),3(30),4,6,10,12,14(29),16(28),17,19,23,25-dodecaene-4,5,12,13,17,18,25,26-octol?

The IUPAC name of 2,15-dioxapentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(27),3(30),4,6,10,12,14(29),16(28),17,19,23,25-dodecaene-4,5,12,13,17,18,25,26-octol (CID 172870389) is 2,15-dioxapentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(27),3(30),4,6,10,12,14(29),16(28),17,19,23,25-dodecaene-4,5,12,13,17,18,25,26-octol.

What is the SMILES notation for 2,15-dioxapentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(27),3(30),4,6,10,12,14(29),16(28),17,19,23,25-dodecaene-4,5,12,13,17,18,25,26-octol?

The canonical SMILES for 2,15-dioxapentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(27),3(30),4,6,10,12,14(29),16(28),17,19,23,25-dodecaene-4,5,12,13,17,18,25,26-octol is Oc1cc2cc(c1O)Oc1cc(cc(O)c1O)CCc1cc(O)c(O)c(c1)Oc1cc(cc(O)c1O)CC2.

What is the InChIKey of 2,15-dioxapentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(27),3(30),4,6,10,12,14(29),16(28),17,19,23,25-dodecaene-4,5,12,13,17,18,25,26-octol?

The InChIKey is CILACWWBMAGXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O10/c29-17-5-13-1-2-14-6-18(30)26(34)22(10-14)38-24-12-16(8-20(32)28(24)36)4-3-15-7-19(31)27(35)23(11-15)37-21(9-13)25(17)33/h5-12,29-36H,1-4H2.

What are the key properties of 2,15-dioxapentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(27),3(30),4,6,10,12,14(29),16(28),17,19,23,25-dodecaene-4,5,12,13,17,18,25,26-octol?

2,15-dioxapentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(27),3(30),4,6,10,12,14(29),16(28),17,19,23,25-dodecaene-4,5,12,13,17,18,25,26-octol has a molecular weight of 520.49 g/mol, XLogP of 4.80, 0 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,15-dioxapentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(27),3(30),4,6,10,12,14(29),16(28),17,19,23,25-dodecaene-4,5,12,13,17,18,25,26-octol is sourced from PubChem (CID 172870389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).