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

C20H12O3 — CID 636441

IUPAC10-methoxy-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,14,16(20),17-nonaen-13-one
SMILESCOc1cc2c(=O)ccc3ccc4c5ccccc5oc1c4c32
InChIInChI=1S/C20H12O3/c1-22-17-10-14-15(21)9-7-11-6-8-13-12-4-2-3-5-16(12)23-20(17)19(13)18(11)14/h2-10H,1H3
InChIKeyNMULBEGPQLUQPJ-UHFFFAOYSA-N
MW300.31 g/mol
LogP4.70
Rot. Bonds1

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

10-methoxy-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,14,16(20),17-nonaen-13-one (PubChem CID 636441) has the molecular formula C20H12O3 and a molecular weight of 300.31 g/mol. Its IUPAC name is 10-methoxy-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,14,16(20),17-nonaen-13-one.

Molecular Properties

Compound Name10-methoxy-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,14,16(20),17-nonaen-13-one
PubChem CID636441
Molecular FormulaC20H12O3
Molecular Weight300.31 g/mol
Exact Mass300.08
IUPAC Name10-methoxy-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,14,16(20),17-nonaen-13-one
SMILESCOc1cc2c(=O)ccc3ccc4c5ccccc5oc1c4c32
InChIInChI=1S/C20H12O3/c1-22-17-10-14-15(21)9-7-11-6-8-13-12-4-2-3-5-16(12)23-20(17)19(13)18(11)14/h2-10H,1H3
InChIKeyNMULBEGPQLUQPJ-UHFFFAOYSA-N
XLogP4.70
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-methoxy-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,14,16(20),17-nonaen-13-one?
The IUPAC name of 10-methoxy-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,14,16(20),17-nonaen-13-one (CID 636441) is 10-methoxy-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,14,16(20),17-nonaen-13-one.
What is the SMILES notation for 10-methoxy-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,14,16(20),17-nonaen-13-one?
The canonical SMILES for 10-methoxy-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,14,16(20),17-nonaen-13-one is COc1cc2c(=O)ccc3ccc4c5ccccc5oc1c4c32.
What is the InChIKey of 10-methoxy-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,14,16(20),17-nonaen-13-one?
The InChIKey is NMULBEGPQLUQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O3/c1-22-17-10-14-15(21)9-7-11-6-8-13-12-4-2-3-5-16(12)23-20(17)19(13)18(11)14/h2-10H,1H3.
What are the key properties of 10-methoxy-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,14,16(20),17-nonaen-13-one?
10-methoxy-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,14,16(20),17-nonaen-13-one has a molecular weight of 300.31 g/mol, XLogP of 4.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,14,16(20),17-nonaen-13-one is sourced from PubChem (CID 636441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).