20-methoxy-16,16-dimethyl-2,5,7,15-tetraoxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(21),3(11),4(8),9,13,17,19-heptaen-12-one

C20H16O6 — CID 134816993

IUPAC20-methoxy-16,16-dimethyl-2,5,7,15-tetraoxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(21),3(11),4(8),9,13,17,19-heptaen-12-one
SMILESCOc1cc2oc3c4c(ccc3c(=O)c2c2c1C=CC(C)(C)O2)OCO4
InChIInChI=1S/C20H16O6/c1-20(2)7-6-10-13(22-3)8-14-15(17(10)26-20)16(21)11-4-5-12-19(18(11)25-14)24-9-23-12/h4-8H,9H2,1-3H3
InChIKeyKRLAKLSHAPDHPM-UHFFFAOYSA-N
MW352.34 g/mol
LogP3.87
Rot. Bonds1

About 20-methoxy-16,16-dimethyl-2,5,7,15-tetraoxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(21),3(11),4(8),9,13,17,19-heptaen-12-one

20-methoxy-16,16-dimethyl-2,5,7,15-tetraoxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(21),3(11),4(8),9,13,17,19-heptaen-12-one (PubChem CID 134816993) has the molecular formula C20H16O6 and a molecular weight of 352.34 g/mol. Its IUPAC name is 20-methoxy-16,16-dimethyl-2,5,7,15-tetraoxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(21),3(11),4(8),9,13,17,19-heptaen-12-one.

Molecular Properties

Compound Name20-methoxy-16,16-dimethyl-2,5,7,15-tetraoxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(21),3(11),4(8),9,13,17,19-heptaen-12-one
PubChem CID134816993
Molecular FormulaC20H16O6
Molecular Weight352.34 g/mol
Exact Mass352.09
IUPAC Name20-methoxy-16,16-dimethyl-2,5,7,15-tetraoxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(21),3(11),4(8),9,13,17,19-heptaen-12-one
SMILESCOc1cc2oc3c4c(ccc3c(=O)c2c2c1C=CC(C)(C)O2)OCO4
InChIInChI=1S/C20H16O6/c1-20(2)7-6-10-13(22-3)8-14-15(17(10)26-20)16(21)11-4-5-12-19(18(11)25-14)24-9-23-12/h4-8H,9H2,1-3H3
InChIKeyKRLAKLSHAPDHPM-UHFFFAOYSA-N
XLogP3.87
TPSA67.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 20-methoxy-16,16-dimethyl-2,5,7,15-tetraoxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(21),3(11),4(8),9,13,17,19-heptaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-methoxy-16,16-dimethyl-2,5,7,15-tetraoxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(21),3(11),4(8),9,13,17,19-heptaen-12-one?
The IUPAC name of 20-methoxy-16,16-dimethyl-2,5,7,15-tetraoxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(21),3(11),4(8),9,13,17,19-heptaen-12-one (CID 134816993) is 20-methoxy-16,16-dimethyl-2,5,7,15-tetraoxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(21),3(11),4(8),9,13,17,19-heptaen-12-one.
What is the SMILES notation for 20-methoxy-16,16-dimethyl-2,5,7,15-tetraoxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(21),3(11),4(8),9,13,17,19-heptaen-12-one?
The canonical SMILES for 20-methoxy-16,16-dimethyl-2,5,7,15-tetraoxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(21),3(11),4(8),9,13,17,19-heptaen-12-one is COc1cc2oc3c4c(ccc3c(=O)c2c2c1C=CC(C)(C)O2)OCO4.
What is the InChIKey of 20-methoxy-16,16-dimethyl-2,5,7,15-tetraoxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(21),3(11),4(8),9,13,17,19-heptaen-12-one?
The InChIKey is KRLAKLSHAPDHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O6/c1-20(2)7-6-10-13(22-3)8-14-15(17(10)26-20)16(21)11-4-5-12-19(18(11)25-14)24-9-23-12/h4-8H,9H2,1-3H3.
What are the key properties of 20-methoxy-16,16-dimethyl-2,5,7,15-tetraoxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(21),3(11),4(8),9,13,17,19-heptaen-12-one?
20-methoxy-16,16-dimethyl-2,5,7,15-tetraoxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(21),3(11),4(8),9,13,17,19-heptaen-12-one has a molecular weight of 352.34 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 20-methoxy-16,16-dimethyl-2,5,7,15-tetraoxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(21),3(11),4(8),9,13,17,19-heptaen-12-one is sourced from PubChem (CID 134816993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).