12-methoxy-4-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5,7,9(16),10(15),11,13-heptaen-3-one

C16H10O3 — CID 163968323

IUPAC12-methoxy-4-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5,7,9(16),10(15),11,13-heptaen-3-one
SMILESCOc1ccc2c(c1)-c1cccc3oc(=O)cc-2c13
InChIInChI=1S/C16H10O3/c1-18-9-5-6-10-12(7-9)11-3-2-4-14-16(11)13(10)8-15(17)19-14/h2-8H,1H3
InChIKeySNUIFVHZLHHZNZ-UHFFFAOYSA-N
MW250.25 g/mol
LogP3.45
Rot. Bonds1

About 12-methoxy-4-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5,7,9(16),10(15),11,13-heptaen-3-one

12-methoxy-4-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5,7,9(16),10(15),11,13-heptaen-3-one (PubChem CID 163968323) has the molecular formula C16H10O3 and a molecular weight of 250.25 g/mol. Its IUPAC name is 12-methoxy-4-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5,7,9(16),10(15),11,13-heptaen-3-one.

Molecular Properties

Compound Name12-methoxy-4-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5,7,9(16),10(15),11,13-heptaen-3-one
PubChem CID163968323
Molecular FormulaC16H10O3
Molecular Weight250.25 g/mol
Exact Mass250.06
IUPAC Name12-methoxy-4-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5,7,9(16),10(15),11,13-heptaen-3-one
SMILESCOc1ccc2c(c1)-c1cccc3oc(=O)cc-2c13
InChIInChI=1S/C16H10O3/c1-18-9-5-6-10-12(7-9)11-3-2-4-14-16(11)13(10)8-15(17)19-14/h2-8H,1H3
InChIKeySNUIFVHZLHHZNZ-UHFFFAOYSA-N
XLogP3.45
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-methoxy-4-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5,7,9(16),10(15),11,13-heptaen-3-one?
The IUPAC name of 12-methoxy-4-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5,7,9(16),10(15),11,13-heptaen-3-one (CID 163968323) is 12-methoxy-4-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5,7,9(16),10(15),11,13-heptaen-3-one.
What is the SMILES notation for 12-methoxy-4-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5,7,9(16),10(15),11,13-heptaen-3-one?
The canonical SMILES for 12-methoxy-4-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5,7,9(16),10(15),11,13-heptaen-3-one is COc1ccc2c(c1)-c1cccc3oc(=O)cc-2c13.
What is the InChIKey of 12-methoxy-4-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5,7,9(16),10(15),11,13-heptaen-3-one?
The InChIKey is SNUIFVHZLHHZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O3/c1-18-9-5-6-10-12(7-9)11-3-2-4-14-16(11)13(10)8-15(17)19-14/h2-8H,1H3.
What are the key properties of 12-methoxy-4-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5,7,9(16),10(15),11,13-heptaen-3-one?
12-methoxy-4-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5,7,9(16),10(15),11,13-heptaen-3-one has a molecular weight of 250.25 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methoxy-4-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5,7,9(16),10(15),11,13-heptaen-3-one is sourced from PubChem (CID 163968323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).