2,5,8,11,20-pentamethoxyhexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene

C25H20O5 — CID 102452050

IUPAC2,5,8,11,20-pentamethoxyhexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene
SMILESCOc1cc2c(OC)cc3c(OC)cc4c(OC)cc5c(OC)cc1c1c5c4c3c21
InChIInChI=1S/C25H20O5/c1-26-16-6-12-18(28-3)8-14-20(30-5)10-15-19(29-4)9-13-17(27-2)7-11(16)21-22(12)24(14)25(15)23(13)21/h6-10H,1-5H3
InChIKeyJIYGZJGRQXXYRH-UHFFFAOYSA-N
MW400.43 g/mol
LogP5.81
Rot. Bonds5

About 2,5,8,11,20-pentamethoxyhexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene

2,5,8,11,20-pentamethoxyhexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene (PubChem CID 102452050) has the molecular formula C25H20O5 and a molecular weight of 400.43 g/mol. Its IUPAC name is 2,5,8,11,20-pentamethoxyhexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene.

Molecular Properties

Compound Name2,5,8,11,20-pentamethoxyhexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene
PubChem CID102452050
Molecular FormulaC25H20O5
Molecular Weight400.43 g/mol
Exact Mass400.13
IUPAC Name2,5,8,11,20-pentamethoxyhexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene
SMILESCOc1cc2c(OC)cc3c(OC)cc4c(OC)cc5c(OC)cc1c1c5c4c3c21
InChIInChI=1S/C25H20O5/c1-26-16-6-12-18(28-3)8-14-20(30-5)10-15-19(29-4)9-13-17(27-2)7-11(16)21-22(12)24(14)25(15)23(13)21/h6-10H,1-5H3
InChIKeyJIYGZJGRQXXYRH-UHFFFAOYSA-N
XLogP5.81
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.43
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2,5,8,11,20-pentamethoxyhexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5,8,11,20-pentamethoxyhexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene?
The IUPAC name of 2,5,8,11,20-pentamethoxyhexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene (CID 102452050) is 2,5,8,11,20-pentamethoxyhexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene.
What is the SMILES notation for 2,5,8,11,20-pentamethoxyhexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene?
The canonical SMILES for 2,5,8,11,20-pentamethoxyhexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene is COc1cc2c(OC)cc3c(OC)cc4c(OC)cc5c(OC)cc1c1c5c4c3c21.
What is the InChIKey of 2,5,8,11,20-pentamethoxyhexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene?
The InChIKey is JIYGZJGRQXXYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O5/c1-26-16-6-12-18(28-3)8-14-20(30-5)10-15-19(29-4)9-13-17(27-2)7-11(16)21-22(12)24(14)25(15)23(13)21/h6-10H,1-5H3.
What are the key properties of 2,5,8,11,20-pentamethoxyhexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene?
2,5,8,11,20-pentamethoxyhexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene has a molecular weight of 400.43 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,11,20-pentamethoxyhexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene is sourced from PubChem (CID 102452050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).