10,14-dimethoxy-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,13,16(20),17-nonaen-15-one

C21H14O4 — CID 122180647

IUPAC10,14-dimethoxy-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,13,16(20),17-nonaen-15-one
SMILESCOc1cc2cc(OC)c3oc4ccccc4c4ccc(c1=O)c2c34
InChIInChI=1S/C21H14O4/c1-23-16-9-11-10-17(24-2)21-19-13(7-8-14(18(11)19)20(16)22)12-5-3-4-6-15(12)25-21/h3-10H,1-2H3
InChIKeyIYHQWXOAXRZYHI-UHFFFAOYSA-N
MW330.34 g/mol
LogP4.71
Rot. Bonds2

About 10,14-dimethoxy-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,13,16(20),17-nonaen-15-one

10,14-dimethoxy-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,13,16(20),17-nonaen-15-one (PubChem CID 122180647) has the molecular formula C21H14O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 10,14-dimethoxy-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,13,16(20),17-nonaen-15-one.

Molecular Properties

Compound Name10,14-dimethoxy-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,13,16(20),17-nonaen-15-one
PubChem CID122180647
Molecular FormulaC21H14O4
Molecular Weight330.34 g/mol
Exact Mass330.09
IUPAC Name10,14-dimethoxy-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,13,16(20),17-nonaen-15-one
SMILESCOc1cc2cc(OC)c3oc4ccccc4c4ccc(c1=O)c2c34
InChIInChI=1S/C21H14O4/c1-23-16-9-11-10-17(24-2)21-19-13(7-8-14(18(11)19)20(16)22)12-5-3-4-6-15(12)25-21/h3-10H,1-2H3
InChIKeyIYHQWXOAXRZYHI-UHFFFAOYSA-N
XLogP4.71
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 10,14-dimethoxy-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,13,16(20),17-nonaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,14-dimethoxy-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,13,16(20),17-nonaen-15-one?
The IUPAC name of 10,14-dimethoxy-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,13,16(20),17-nonaen-15-one (CID 122180647) is 10,14-dimethoxy-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,13,16(20),17-nonaen-15-one.
What is the SMILES notation for 10,14-dimethoxy-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,13,16(20),17-nonaen-15-one?
The canonical SMILES for 10,14-dimethoxy-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,13,16(20),17-nonaen-15-one is COc1cc2cc(OC)c3oc4ccccc4c4ccc(c1=O)c2c34.
What is the InChIKey of 10,14-dimethoxy-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,13,16(20),17-nonaen-15-one?
The InChIKey is IYHQWXOAXRZYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O4/c1-23-16-9-11-10-17(24-2)21-19-13(7-8-14(18(11)19)20(16)22)12-5-3-4-6-15(12)25-21/h3-10H,1-2H3.
What are the key properties of 10,14-dimethoxy-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,13,16(20),17-nonaen-15-one?
10,14-dimethoxy-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,13,16(20),17-nonaen-15-one has a molecular weight of 330.34 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,14-dimethoxy-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,13,16(20),17-nonaen-15-one is sourced from PubChem (CID 122180647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).