17-methyl-7,14-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),11,15(20),16,18-octaene-6,8-dione

C20H12O4 — CID 54527768

IUPAC17-methyl-7,14-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),11,15(20),16,18-octaene-6,8-dione
SMILESCc1ccc2c(c1)Oc1ccc3c4c(ccc3c1C2)C(=O)OC4=O
InChIInChI=1S/C20H12O4/c1-10-2-3-11-9-15-12-4-5-14-18(20(22)24-19(14)21)13(12)6-7-16(15)23-17(11)8-10/h2-8H,9H2,1H3
InChIKeyYUHXJUHMUNEUKC-UHFFFAOYSA-N
MW316.31 g/mol
LogP4.16
Rot. Bonds

About 17-methyl-7,14-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),11,15(20),16,18-octaene-6,8-dione

17-methyl-7,14-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),11,15(20),16,18-octaene-6,8-dione (PubChem CID 54527768) has the molecular formula C20H12O4 and a molecular weight of 316.31 g/mol. Its IUPAC name is 17-methyl-7,14-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),11,15(20),16,18-octaene-6,8-dione.

Molecular Properties

Compound Name17-methyl-7,14-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),11,15(20),16,18-octaene-6,8-dione
PubChem CID54527768
Molecular FormulaC20H12O4
Molecular Weight316.31 g/mol
Exact Mass316.07
IUPAC Name17-methyl-7,14-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),11,15(20),16,18-octaene-6,8-dione
SMILESCc1ccc2c(c1)Oc1ccc3c4c(ccc3c1C2)C(=O)OC4=O
InChIInChI=1S/C20H12O4/c1-10-2-3-11-9-15-12-4-5-14-18(20(22)24-19(14)21)13(12)6-7-16(15)23-17(11)8-10/h2-8H,9H2,1H3
InChIKeyYUHXJUHMUNEUKC-UHFFFAOYSA-N
XLogP4.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 17-methyl-7,14-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),11,15(20),16,18-octaene-6,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-methyl-7,14-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),11,15(20),16,18-octaene-6,8-dione?
The IUPAC name of 17-methyl-7,14-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),11,15(20),16,18-octaene-6,8-dione (CID 54527768) is 17-methyl-7,14-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),11,15(20),16,18-octaene-6,8-dione.
What is the SMILES notation for 17-methyl-7,14-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),11,15(20),16,18-octaene-6,8-dione?
The canonical SMILES for 17-methyl-7,14-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),11,15(20),16,18-octaene-6,8-dione is Cc1ccc2c(c1)Oc1ccc3c4c(ccc3c1C2)C(=O)OC4=O.
What is the InChIKey of 17-methyl-7,14-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),11,15(20),16,18-octaene-6,8-dione?
The InChIKey is YUHXJUHMUNEUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O4/c1-10-2-3-11-9-15-12-4-5-14-18(20(22)24-19(14)21)13(12)6-7-16(15)23-17(11)8-10/h2-8H,9H2,1H3.
What are the key properties of 17-methyl-7,14-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),11,15(20),16,18-octaene-6,8-dione?
17-methyl-7,14-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),11,15(20),16,18-octaene-6,8-dione has a molecular weight of 316.31 g/mol, XLogP of 4.16, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methyl-7,14-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),11,15(20),16,18-octaene-6,8-dione is sourced from PubChem (CID 54527768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).