7-methoxy-9,13,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3(8),4,6,11,15,17,19-octaen-22-one

C20H14O5 — CID 101463397

IUPAC7-methoxy-9,13,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3(8),4,6,11,15,17,19-octaen-22-one
SMILESCOc1cccc2c1OCC1=COc3c(c(=O)oc4ccccc34)C12
InChIInChI=1S/C20H14O5/c1-22-15-8-4-6-13-16-11(9-23-18(13)15)10-24-19-12-5-2-3-7-14(12)25-20(21)17(16)19/h2-8,10,16H,9H2,1H3
InChIKeyMXYMVESIPIZMQN-UHFFFAOYSA-N
MW334.33 g/mol
LogP3.60
Rot. Bonds1

About 7-methoxy-9,13,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3(8),4,6,11,15,17,19-octaen-22-one

7-methoxy-9,13,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3(8),4,6,11,15,17,19-octaen-22-one (PubChem CID 101463397) has the molecular formula C20H14O5 and a molecular weight of 334.33 g/mol. Its IUPAC name is 7-methoxy-9,13,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3(8),4,6,11,15,17,19-octaen-22-one.

Molecular Properties

Compound Name7-methoxy-9,13,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3(8),4,6,11,15,17,19-octaen-22-one
PubChem CID101463397
Molecular FormulaC20H14O5
Molecular Weight334.33 g/mol
Exact Mass334.08
IUPAC Name7-methoxy-9,13,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3(8),4,6,11,15,17,19-octaen-22-one
SMILESCOc1cccc2c1OCC1=COc3c(c(=O)oc4ccccc34)C12
InChIInChI=1S/C20H14O5/c1-22-15-8-4-6-13-16-11(9-23-18(13)15)10-24-19-12-5-2-3-7-14(12)25-20(21)17(16)19/h2-8,10,16H,9H2,1H3
InChIKeyMXYMVESIPIZMQN-UHFFFAOYSA-N
XLogP3.60
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-methoxy-9,13,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3(8),4,6,11,15,17,19-octaen-22-one with MolForge

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Related Compounds

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CID 7345628
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CID 139237910
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CID 54732039
(2S,11R)-6-methoxy-12,12-dimethyl-9,13,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3(8),4,6,15,17,19-heptaen-22-one
CID 12993495
ethyl (2S,3S)-4-oxo-3-(2,3,4-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544463
2-methoxy-2,3-dihydrofuro[3,2-c]chromen-4-one
CID 141108522
2-amino-5-oxo-4-(2,4,6-trimethoxyphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 56694097
(4R)-2-amino-4-(2,3-diethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1391170
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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-9,13,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3(8),4,6,11,15,17,19-octaen-22-one?
The IUPAC name of 7-methoxy-9,13,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3(8),4,6,11,15,17,19-octaen-22-one (CID 101463397) is 7-methoxy-9,13,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3(8),4,6,11,15,17,19-octaen-22-one.
What is the SMILES notation for 7-methoxy-9,13,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3(8),4,6,11,15,17,19-octaen-22-one?
The canonical SMILES for 7-methoxy-9,13,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3(8),4,6,11,15,17,19-octaen-22-one is COc1cccc2c1OCC1=COc3c(c(=O)oc4ccccc34)C12.
What is the InChIKey of 7-methoxy-9,13,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3(8),4,6,11,15,17,19-octaen-22-one?
The InChIKey is MXYMVESIPIZMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O5/c1-22-15-8-4-6-13-16-11(9-23-18(13)15)10-24-19-12-5-2-3-7-14(12)25-20(21)17(16)19/h2-8,10,16H,9H2,1H3.
What are the key properties of 7-methoxy-9,13,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3(8),4,6,11,15,17,19-octaen-22-one?
7-methoxy-9,13,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3(8),4,6,11,15,17,19-octaen-22-one has a molecular weight of 334.33 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-9,13,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3(8),4,6,11,15,17,19-octaen-22-one is sourced from PubChem (CID 101463397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).