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-dodecaene

C31H30O5 — CID 10457959

IUPAC4,5,17-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-dodecaene
SMILESCOc1cccc2c1Oc1cccc(c1)CCc1cc(OC)c(OC)c(c1)Oc1ccc(cc1)CC2
InChIInChI=1S/C31H30O5/c1-32-27-9-5-7-24-15-12-21-13-16-25(17-14-21)35-29-20-23(19-28(33-2)31(29)34-3)11-10-22-6-4-8-26(18-22)36-30(24)27/h4-9,13-14,16-20H,10-12,15H2,1-3H3
InChIKeyJNMUZWBJUZBJLP-UHFFFAOYSA-N
MW482.58 g/mol
LogP7.18
Rot. Bonds3

About 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-dodecaene

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-dodecaene (PubChem CID 10457959) has the molecular formula C31H30O5 and a molecular weight of 482.58 g/mol. Its IUPAC name is 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-dodecaene.

Molecular Properties

Compound Name4,5,17-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-dodecaene
PubChem CID10457959
Molecular FormulaC31H30O5
Molecular Weight482.58 g/mol
Exact Mass482.21
IUPAC Name4,5,17-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-dodecaene
SMILESCOc1cccc2c1Oc1cccc(c1)CCc1cc(OC)c(OC)c(c1)Oc1ccc(cc1)CC2
InChIInChI=1S/C31H30O5/c1-32-27-9-5-7-24-15-12-21-13-16-25(17-14-21)35-29-20-23(19-28(33-2)31(29)34-3)11-10-22-6-4-8-26(18-22)36-30(24)27/h4-9,13-14,16-20H,10-12,15H2,1-3H3
InChIKeyJNMUZWBJUZBJLP-UHFFFAOYSA-N
XLogP7.18
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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-dodecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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-dodecaene?
The IUPAC name of 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-dodecaene (CID 10457959) is 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-dodecaene.
What is the SMILES notation for 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-dodecaene?
The canonical SMILES for 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-dodecaene is COc1cccc2c1Oc1cccc(c1)CCc1cc(OC)c(OC)c(c1)Oc1ccc(cc1)CC2.
What is the InChIKey of 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-dodecaene?
The InChIKey is JNMUZWBJUZBJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O5/c1-32-27-9-5-7-24-15-12-21-13-16-25(17-14-21)35-29-20-23(19-28(33-2)31(29)34-3)11-10-22-6-4-8-26(18-22)36-30(24)27/h4-9,13-14,16-20H,10-12,15H2,1-3H3.
What are the key properties of 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-dodecaene?
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-dodecaene has a molecular weight of 482.58 g/mol, XLogP of 7.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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-dodecaene is sourced from PubChem (CID 10457959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).