7-methoxy-4-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),5(10),6,8,12,15,17,19,21-decaen-3-one

C22H14O3 — CID 118617487

IUPAC7-methoxy-4-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),5(10),6,8,12,15,17,19,21-decaen-3-one
SMILESCOc1ccc2c(c1)oc(=O)c1c2ccc2c3ccccc3ccc21
InChIInChI=1S/C22H14O3/c1-24-14-7-9-17-19-11-10-16-15-5-3-2-4-13(15)6-8-18(16)21(19)22(23)25-20(17)12-14/h2-12H,1H3
InChIKeyJZQPULXKOAQOMO-UHFFFAOYSA-N
MW326.35 g/mol
LogP5.26
Rot. Bonds1

About 7-methoxy-4-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),5(10),6,8,12,15,17,19,21-decaen-3-one

7-methoxy-4-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),5(10),6,8,12,15,17,19,21-decaen-3-one (PubChem CID 118617487) has the molecular formula C22H14O3 and a molecular weight of 326.35 g/mol. Its IUPAC name is 7-methoxy-4-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),5(10),6,8,12,15,17,19,21-decaen-3-one.

Molecular Properties

Compound Name7-methoxy-4-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),5(10),6,8,12,15,17,19,21-decaen-3-one
PubChem CID118617487
Molecular FormulaC22H14O3
Molecular Weight326.35 g/mol
Exact Mass326.09
IUPAC Name7-methoxy-4-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),5(10),6,8,12,15,17,19,21-decaen-3-one
SMILESCOc1ccc2c(c1)oc(=O)c1c2ccc2c3ccccc3ccc21
InChIInChI=1S/C22H14O3/c1-24-14-7-9-17-19-11-10-16-15-5-3-2-4-13(15)6-8-18(16)21(19)22(23)25-20(17)12-14/h2-12H,1H3
InChIKeyJZQPULXKOAQOMO-UHFFFAOYSA-N
XLogP5.26
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.35
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-methoxy-4-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),5(10),6,8,12,15,17,19,21-decaen-3-one with MolForge

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Related Compounds

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CID 118617567
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CID 118617499
naphtho[1,2-c]chromen-5-one
CID 102526290
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CID 164598037
4-[(Z)-4-chrysen-1-ylbut-1-enyl]-7-methoxychromen-2-one
CID 144983859
3-methoxychrysene-5-carbaldehyde
CID 25194479
2-methoxy-[1]benzofuro[3,2-c]chromen-6-one
CID 110272886
3-hydroxy-7-methoxy-4-phenylmethoxychromen-2-one
CID 22402268
9-methoxy-[1]benzothiolo[3,2-c]chromen-6-one
CID 54450197
9-hydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one
CID 131750884
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CID 5038923

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),5(10),6,8,12,15,17,19,21-decaen-3-one?
The IUPAC name of 7-methoxy-4-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),5(10),6,8,12,15,17,19,21-decaen-3-one (CID 118617487) is 7-methoxy-4-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),5(10),6,8,12,15,17,19,21-decaen-3-one.
What is the SMILES notation for 7-methoxy-4-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),5(10),6,8,12,15,17,19,21-decaen-3-one?
The canonical SMILES for 7-methoxy-4-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),5(10),6,8,12,15,17,19,21-decaen-3-one is COc1ccc2c(c1)oc(=O)c1c2ccc2c3ccccc3ccc21.
What is the InChIKey of 7-methoxy-4-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),5(10),6,8,12,15,17,19,21-decaen-3-one?
The InChIKey is JZQPULXKOAQOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O3/c1-24-14-7-9-17-19-11-10-16-15-5-3-2-4-13(15)6-8-18(16)21(19)22(23)25-20(17)12-14/h2-12H,1H3.
What are the key properties of 7-methoxy-4-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),5(10),6,8,12,15,17,19,21-decaen-3-one?
7-methoxy-4-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),5(10),6,8,12,15,17,19,21-decaen-3-one has a molecular weight of 326.35 g/mol, XLogP of 5.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),5(10),6,8,12,15,17,19,21-decaen-3-one is sourced from PubChem (CID 118617487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).