2,15-dioxapentacyclo[22.3.1.13,7.110,14.016,21]triaconta-1(27),3(30),4,6,10(29),11,13,16(21),17,19,24(28),25-dodecaene-4,5,17-triol

C28H24O5 — CID 101050879

IUPAC2,15-dioxapentacyclo[22.3.1.13,7.110,14.016,21]triaconta-1(27),3(30),4,6,10(29),11,13,16(21),17,19,24(28),25-dodecaene-4,5,17-triol
SMILESOc1cc2cc(c1O)Oc1cccc(c1)CCc1cccc(O)c1Oc1cccc(c1)CC2
InChIInChI=1S/C28H24O5/c29-24-9-3-6-21-13-12-19-5-1-7-22(14-19)32-26-17-20(16-25(30)27(26)31)11-10-18-4-2-8-23(15-18)33-28(21)24/h1-9,14-17,29-31H,10-13H2
InChIKeyBVDHCTQWTJNYDG-UHFFFAOYSA-N
MW440.50 g/mol
LogP6.27
Rot. Bonds

About 2,15-dioxapentacyclo[22.3.1.13,7.110,14.016,21]triaconta-1(27),3(30),4,6,10(29),11,13,16(21),17,19,24(28),25-dodecaene-4,5,17-triol

2,15-dioxapentacyclo[22.3.1.13,7.110,14.016,21]triaconta-1(27),3(30),4,6,10(29),11,13,16(21),17,19,24(28),25-dodecaene-4,5,17-triol (PubChem CID 101050879) has the molecular formula C28H24O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2,15-dioxapentacyclo[22.3.1.13,7.110,14.016,21]triaconta-1(27),3(30),4,6,10(29),11,13,16(21),17,19,24(28),25-dodecaene-4,5,17-triol.

Molecular Properties

Compound Name2,15-dioxapentacyclo[22.3.1.13,7.110,14.016,21]triaconta-1(27),3(30),4,6,10(29),11,13,16(21),17,19,24(28),25-dodecaene-4,5,17-triol
PubChem CID101050879
Molecular FormulaC28H24O5
Molecular Weight440.50 g/mol
Exact Mass440.16
IUPAC Name2,15-dioxapentacyclo[22.3.1.13,7.110,14.016,21]triaconta-1(27),3(30),4,6,10(29),11,13,16(21),17,19,24(28),25-dodecaene-4,5,17-triol
SMILESOc1cc2cc(c1O)Oc1cccc(c1)CCc1cccc(O)c1Oc1cccc(c1)CC2
InChIInChI=1S/C28H24O5/c29-24-9-3-6-21-13-12-19-5-1-7-22(14-19)32-26-17-20(16-25(30)27(26)31)11-10-18-4-2-8-23(15-18)33-28(21)24/h1-9,14-17,29-31H,10-13H2
InChIKeyBVDHCTQWTJNYDG-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

Computed Properties (RDKit)

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

Analyze 2,15-dioxapentacyclo[22.3.1.13,7.110,14.016,21]triaconta-1(27),3(30),4,6,10(29),11,13,16(21),17,19,24(28),25-dodecaene-4,5,17-triol with MolForge

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Related Compounds

(8S)-8-ethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,17-triol
CID 162982767
18-(dimethylamino)-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaene-4,17-diol
CID 57399229
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
2,15-dioxapentacyclo[21.2.2.13,7.110,14.116,20]triaconta-1(25),3,5,7(30),10(29),11,13,16,18,20(28),23,26-dodecaene-4,17,25-triol
CID 86573262
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
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
4,5,17-trimethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaen-6-ol
CID 15894571
14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2,4,6,10(29),11,13(28),15,17,19(27),22,25-dodecaene
CID 24860516
4,17,23,36-tetraoxaoctacyclo[18.18.2.13,37.15,9.112,16.118,22.124,28.131,35]hexatetraconta-1,3(41),5,7,9(46),12(45),13,15,18(44),19,21,24,26,28(43),31(42),32,34,37-octadecaene-6,7,8,13,14,15,25,26,27,32,33,34,41,44-tetradecol
CID 172870797
9H-xanthen-4-ol
CID 12554333
6-methoxy-5-methyl-2-oxatricyclo[9.3.1.14,8]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-16-ol
CID 11269745
4-[(dimethylamino)methyl]-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-3,16,24-triol
CID 57395769

Frequently Asked Questions

What is the IUPAC name of 2,15-dioxapentacyclo[22.3.1.13,7.110,14.016,21]triaconta-1(27),3(30),4,6,10(29),11,13,16(21),17,19,24(28),25-dodecaene-4,5,17-triol?
The IUPAC name of 2,15-dioxapentacyclo[22.3.1.13,7.110,14.016,21]triaconta-1(27),3(30),4,6,10(29),11,13,16(21),17,19,24(28),25-dodecaene-4,5,17-triol (CID 101050879) is 2,15-dioxapentacyclo[22.3.1.13,7.110,14.016,21]triaconta-1(27),3(30),4,6,10(29),11,13,16(21),17,19,24(28),25-dodecaene-4,5,17-triol.
What is the SMILES notation for 2,15-dioxapentacyclo[22.3.1.13,7.110,14.016,21]triaconta-1(27),3(30),4,6,10(29),11,13,16(21),17,19,24(28),25-dodecaene-4,5,17-triol?
The canonical SMILES for 2,15-dioxapentacyclo[22.3.1.13,7.110,14.016,21]triaconta-1(27),3(30),4,6,10(29),11,13,16(21),17,19,24(28),25-dodecaene-4,5,17-triol is Oc1cc2cc(c1O)Oc1cccc(c1)CCc1cccc(O)c1Oc1cccc(c1)CC2.
What is the InChIKey of 2,15-dioxapentacyclo[22.3.1.13,7.110,14.016,21]triaconta-1(27),3(30),4,6,10(29),11,13,16(21),17,19,24(28),25-dodecaene-4,5,17-triol?
The InChIKey is BVDHCTQWTJNYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O5/c29-24-9-3-6-21-13-12-19-5-1-7-22(14-19)32-26-17-20(16-25(30)27(26)31)11-10-18-4-2-8-23(15-18)33-28(21)24/h1-9,14-17,29-31H,10-13H2.
What are the key properties of 2,15-dioxapentacyclo[22.3.1.13,7.110,14.016,21]triaconta-1(27),3(30),4,6,10(29),11,13,16(21),17,19,24(28),25-dodecaene-4,5,17-triol?
2,15-dioxapentacyclo[22.3.1.13,7.110,14.016,21]triaconta-1(27),3(30),4,6,10(29),11,13,16(21),17,19,24(28),25-dodecaene-4,5,17-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 2,15-dioxapentacyclo[22.3.1.13,7.110,14.016,21]triaconta-1(27),3(30),4,6,10(29),11,13,16(21),17,19,24(28),25-dodecaene-4,5,17-triol is sourced from PubChem (CID 101050879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).