2,15-dioxapentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(26),3(30),4,6,10,12,14(29),16(28),17,19,23(27),24-dodecaene-4,5,12,13,17,18,26-heptol

C28H24O9 — CID 172870391

IUPAC2,15-dioxapentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(26),3(30),4,6,10,12,14(29),16(28),17,19,23(27),24-dodecaene-4,5,12,13,17,18,26-heptol
SMILESOc1ccc2cc1Oc1cc(cc(O)c1O)CCc1cc(O)c(O)c(c1)Oc1cc(cc(O)c1O)CC2
InChIInChI=1S/C28H24O9/c29-18-6-5-14-1-2-15-7-20(31)27(34)24(12-15)37-25-13-17(9-21(32)28(25)35)4-3-16-8-19(30)26(33)23(11-16)36-22(18)10-14/h5-13,29-35H,1-4H2
InChIKeyARENFSSFDKZRBL-UHFFFAOYSA-N
MW504.49 g/mol
LogP5.09
Rot. Bonds

About 2,15-dioxapentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(26),3(30),4,6,10,12,14(29),16(28),17,19,23(27),24-dodecaene-4,5,12,13,17,18,26-heptol

2,15-dioxapentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(26),3(30),4,6,10,12,14(29),16(28),17,19,23(27),24-dodecaene-4,5,12,13,17,18,26-heptol (PubChem CID 172870391) has the molecular formula C28H24O9 and a molecular weight of 504.49 g/mol. Its IUPAC name is 2,15-dioxapentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(26),3(30),4,6,10,12,14(29),16(28),17,19,23(27),24-dodecaene-4,5,12,13,17,18,26-heptol.

Molecular Properties

Compound Name2,15-dioxapentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(26),3(30),4,6,10,12,14(29),16(28),17,19,23(27),24-dodecaene-4,5,12,13,17,18,26-heptol
PubChem CID172870391
Molecular FormulaC28H24O9
Molecular Weight504.49 g/mol
Exact Mass504.14
IUPAC Name2,15-dioxapentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(26),3(30),4,6,10,12,14(29),16(28),17,19,23(27),24-dodecaene-4,5,12,13,17,18,26-heptol
SMILESOc1ccc2cc1Oc1cc(cc(O)c1O)CCc1cc(O)c(O)c(c1)Oc1cc(cc(O)c1O)CC2
InChIInChI=1S/C28H24O9/c29-18-6-5-14-1-2-15-7-20(31)27(34)24(12-15)37-25-13-17(9-21(32)28(25)35)4-3-16-8-19(30)26(33)23(11-16)36-22(18)10-14/h5-13,29-35H,1-4H2
InChIKeyARENFSSFDKZRBL-UHFFFAOYSA-N
XLogP5.09
TPSA160.07 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500504.49
LogP ≤ 55.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2,15-dioxapentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(26),3(30),4,6,10,12,14(29),16(28),17,19,23(27),24-dodecaene-4,5,12,13,17,18,26-heptol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,15-dioxapentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(26),3(30),4,6,10,12,14(29),16(28),17,19,23(27),24-dodecaene-4,5,12,13,17,18,26-heptol?
The IUPAC name of 2,15-dioxapentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(26),3(30),4,6,10,12,14(29),16(28),17,19,23(27),24-dodecaene-4,5,12,13,17,18,26-heptol (CID 172870391) is 2,15-dioxapentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(26),3(30),4,6,10,12,14(29),16(28),17,19,23(27),24-dodecaene-4,5,12,13,17,18,26-heptol.
What is the SMILES notation for 2,15-dioxapentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(26),3(30),4,6,10,12,14(29),16(28),17,19,23(27),24-dodecaene-4,5,12,13,17,18,26-heptol?
The canonical SMILES for 2,15-dioxapentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(26),3(30),4,6,10,12,14(29),16(28),17,19,23(27),24-dodecaene-4,5,12,13,17,18,26-heptol is Oc1ccc2cc1Oc1cc(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(26),3(30),4,6,10,12,14(29),16(28),17,19,23(27),24-dodecaene-4,5,12,13,17,18,26-heptol?
The InChIKey is ARENFSSFDKZRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O9/c29-18-6-5-14-1-2-15-7-20(31)27(34)24(12-15)37-25-13-17(9-21(32)28(25)35)4-3-16-8-19(30)26(33)23(11-16)36-22(18)10-14/h5-13,29-35H,1-4H2.
What are the key properties of 2,15-dioxapentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(26),3(30),4,6,10,12,14(29),16(28),17,19,23(27),24-dodecaene-4,5,12,13,17,18,26-heptol?
2,15-dioxapentacyclo[21.3.1.13,7.110,14.116,20]triaconta-1(26),3(30),4,6,10,12,14(29),16(28),17,19,23(27),24-dodecaene-4,5,12,13,17,18,26-heptol has a molecular weight of 504.49 g/mol, XLogP of 5.09, 0 rotatable bonds, 7 hydrogen bond donors, and 9 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(26),3(30),4,6,10,12,14(29),16(28),17,19,23(27),24-dodecaene-4,5,12,13,17,18,26-heptol is sourced from PubChem (CID 172870391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).