17-methyl-12,20-dioxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17-nonaen-21-one

C20H12O3 — CID 118531175

IUPAC17-methyl-12,20-dioxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17-nonaen-21-one
SMILESCc1ccc2c(c1)oc(=O)c1c2oc2ccc3ccccc3c21
InChIInChI=1S/C20H12O3/c1-11-6-8-14-16(10-11)23-20(21)18-17-13-5-3-2-4-12(13)7-9-15(17)22-19(14)18/h2-10H,1H3
InChIKeyPGCJRBLGUNEHKC-UHFFFAOYSA-N
MW300.31 g/mol
LogP5.15
Rot. Bonds

About 17-methyl-12,20-dioxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17-nonaen-21-one

17-methyl-12,20-dioxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17-nonaen-21-one (PubChem CID 118531175) has the molecular formula C20H12O3 and a molecular weight of 300.31 g/mol. Its IUPAC name is 17-methyl-12,20-dioxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17-nonaen-21-one.

Molecular Properties

Compound Name17-methyl-12,20-dioxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17-nonaen-21-one
PubChem CID118531175
Molecular FormulaC20H12O3
Molecular Weight300.31 g/mol
Exact Mass300.08
IUPAC Name17-methyl-12,20-dioxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17-nonaen-21-one
SMILESCc1ccc2c(c1)oc(=O)c1c2oc2ccc3ccccc3c21
InChIInChI=1S/C20H12O3/c1-11-6-8-14-16(10-11)23-20(21)18-17-13-5-3-2-4-12(13)7-9-15(17)22-19(14)18/h2-10H,1H3
InChIKeyPGCJRBLGUNEHKC-UHFFFAOYSA-N
XLogP5.15
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.31
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 17-methyl-12,20-dioxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17-nonaen-21-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-methyl-12,20-dioxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17-nonaen-21-one?
The IUPAC name of 17-methyl-12,20-dioxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17-nonaen-21-one (CID 118531175) is 17-methyl-12,20-dioxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17-nonaen-21-one.
What is the SMILES notation for 17-methyl-12,20-dioxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17-nonaen-21-one?
The canonical SMILES for 17-methyl-12,20-dioxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17-nonaen-21-one is Cc1ccc2c(c1)oc(=O)c1c2oc2ccc3ccccc3c21.
What is the InChIKey of 17-methyl-12,20-dioxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17-nonaen-21-one?
The InChIKey is PGCJRBLGUNEHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O3/c1-11-6-8-14-16(10-11)23-20(21)18-17-13-5-3-2-4-12(13)7-9-15(17)22-19(14)18/h2-10H,1H3.
What are the key properties of 17-methyl-12,20-dioxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17-nonaen-21-one?
17-methyl-12,20-dioxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17-nonaen-21-one has a molecular weight of 300.31 g/mol, XLogP of 5.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methyl-12,20-dioxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17-nonaen-21-one is sourced from PubChem (CID 118531175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).