4,7-dimethyl-5-phenyl-3,10-dioxatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,12(16)-pentaen-11-one

C22H18O3 — CID 707832

IUPAC4,7-dimethyl-5-phenyl-3,10-dioxatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,12(16)-pentaen-11-one
SMILESCc1oc2c(c(C)cc3oc(=O)c4c(c32)CCC4)c1-c1ccccc1
InChIInChI=1S/C22H18O3/c1-12-11-17-20(15-9-6-10-16(15)22(23)25-17)21-18(12)19(13(2)24-21)14-7-4-3-5-8-14/h3-5,7-8,11H,6,9-10H2,1-2H3
InChIKeyDWJMVWVSFXIVMQ-UHFFFAOYSA-N
MW330.38 g/mol
LogP5.31
Rot. Bonds1

About 4,7-dimethyl-5-phenyl-3,10-dioxatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,12(16)-pentaen-11-one

4,7-dimethyl-5-phenyl-3,10-dioxatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,12(16)-pentaen-11-one (PubChem CID 707832) has the molecular formula C22H18O3 and a molecular weight of 330.38 g/mol. Its IUPAC name is 4,7-dimethyl-5-phenyl-3,10-dioxatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,12(16)-pentaen-11-one.

Molecular Properties

Compound Name4,7-dimethyl-5-phenyl-3,10-dioxatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,12(16)-pentaen-11-one
PubChem CID707832
Molecular FormulaC22H18O3
Molecular Weight330.38 g/mol
Exact Mass330.13
IUPAC Name4,7-dimethyl-5-phenyl-3,10-dioxatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,12(16)-pentaen-11-one
SMILESCc1oc2c(c(C)cc3oc(=O)c4c(c32)CCC4)c1-c1ccccc1
InChIInChI=1S/C22H18O3/c1-12-11-17-20(15-9-6-10-16(15)22(23)25-17)21-18(12)19(13(2)24-21)14-7-4-3-5-8-14/h3-5,7-8,11H,6,9-10H2,1-2H3
InChIKeyDWJMVWVSFXIVMQ-UHFFFAOYSA-N
XLogP5.31
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.38
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,7-dimethyl-5-phenyl-3,10-dioxatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,12(16)-pentaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-5-phenyl-3,10-dioxatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,12(16)-pentaen-11-one?
The IUPAC name of 4,7-dimethyl-5-phenyl-3,10-dioxatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,12(16)-pentaen-11-one (CID 707832) is 4,7-dimethyl-5-phenyl-3,10-dioxatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,12(16)-pentaen-11-one.
What is the SMILES notation for 4,7-dimethyl-5-phenyl-3,10-dioxatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,12(16)-pentaen-11-one?
The canonical SMILES for 4,7-dimethyl-5-phenyl-3,10-dioxatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,12(16)-pentaen-11-one is Cc1oc2c(c(C)cc3oc(=O)c4c(c32)CCC4)c1-c1ccccc1.
What is the InChIKey of 4,7-dimethyl-5-phenyl-3,10-dioxatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,12(16)-pentaen-11-one?
The InChIKey is DWJMVWVSFXIVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O3/c1-12-11-17-20(15-9-6-10-16(15)22(23)25-17)21-18(12)19(13(2)24-21)14-7-4-3-5-8-14/h3-5,7-8,11H,6,9-10H2,1-2H3.
What are the key properties of 4,7-dimethyl-5-phenyl-3,10-dioxatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,12(16)-pentaen-11-one?
4,7-dimethyl-5-phenyl-3,10-dioxatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,12(16)-pentaen-11-one has a molecular weight of 330.38 g/mol, XLogP of 5.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-5-phenyl-3,10-dioxatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,12(16)-pentaen-11-one is sourced from PubChem (CID 707832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).