(10Z)-6-methoxy-12-methyl-2,20-dioxatetracyclo[11.8.0.04,9.014,19]henicosa-1(13),4(9),5,7,10,14,16,18-octaen-21-one

C21H18O4 — CID 134830737

IUPAC(10Z)-6-methoxy-12-methyl-2,20-dioxatetracyclo[11.8.0.04,9.014,19]henicosa-1(13),4(9),5,7,10,14,16,18-octaen-21-one
SMILESCOc1ccc2c(c1)COc1c(c3ccccc3oc1=O)C(C)/C=C\2
InChIInChI=1S/C21H18O4/c1-13-7-8-14-9-10-16(23-2)11-15(14)12-24-20-19(13)17-5-3-4-6-18(17)25-21(20)22/h3-11,13H,12H2,1-2H3/b8-7-
InChIKeySTHIUYHSQQDRKK-FPLPWBNLSA-N
MW334.37 g/mol
LogP4.51
Rot. Bonds1

About (10Z)-6-methoxy-12-methyl-2,20-dioxatetracyclo[11.8.0.04,9.014,19]henicosa-1(13),4(9),5,7,10,14,16,18-octaen-21-one

(10Z)-6-methoxy-12-methyl-2,20-dioxatetracyclo[11.8.0.04,9.014,19]henicosa-1(13),4(9),5,7,10,14,16,18-octaen-21-one (PubChem CID 134830737) has the molecular formula C21H18O4 and a molecular weight of 334.37 g/mol. Its IUPAC name is (10Z)-6-methoxy-12-methyl-2,20-dioxatetracyclo[11.8.0.04,9.014,19]henicosa-1(13),4(9),5,7,10,14,16,18-octaen-21-one.

Molecular Properties

Compound Name(10Z)-6-methoxy-12-methyl-2,20-dioxatetracyclo[11.8.0.04,9.014,19]henicosa-1(13),4(9),5,7,10,14,16,18-octaen-21-one
PubChem CID134830737
Molecular FormulaC21H18O4
Molecular Weight334.37 g/mol
Exact Mass334.12
IUPAC Name(10Z)-6-methoxy-12-methyl-2,20-dioxatetracyclo[11.8.0.04,9.014,19]henicosa-1(13),4(9),5,7,10,14,16,18-octaen-21-one
SMILESCOc1ccc2c(c1)COc1c(c3ccccc3oc1=O)C(C)/C=C\2
InChIInChI=1S/C21H18O4/c1-13-7-8-14-9-10-16(23-2)11-15(14)12-24-20-19(13)17-5-3-4-6-18(17)25-21(20)22/h3-11,13H,12H2,1-2H3/b8-7-
InChIKeySTHIUYHSQQDRKK-FPLPWBNLSA-N
XLogP4.51
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (10Z)-6-methoxy-12-methyl-2,20-dioxatetracyclo[11.8.0.04,9.014,19]henicosa-1(13),4(9),5,7,10,14,16,18-octaen-21-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10Z)-6-methoxy-12-methyl-2,20-dioxatetracyclo[11.8.0.04,9.014,19]henicosa-1(13),4(9),5,7,10,14,16,18-octaen-21-one?
The IUPAC name of (10Z)-6-methoxy-12-methyl-2,20-dioxatetracyclo[11.8.0.04,9.014,19]henicosa-1(13),4(9),5,7,10,14,16,18-octaen-21-one (CID 134830737) is (10Z)-6-methoxy-12-methyl-2,20-dioxatetracyclo[11.8.0.04,9.014,19]henicosa-1(13),4(9),5,7,10,14,16,18-octaen-21-one.
What is the SMILES notation for (10Z)-6-methoxy-12-methyl-2,20-dioxatetracyclo[11.8.0.04,9.014,19]henicosa-1(13),4(9),5,7,10,14,16,18-octaen-21-one?
The canonical SMILES for (10Z)-6-methoxy-12-methyl-2,20-dioxatetracyclo[11.8.0.04,9.014,19]henicosa-1(13),4(9),5,7,10,14,16,18-octaen-21-one is COc1ccc2c(c1)COc1c(c3ccccc3oc1=O)C(C)/C=C\2.
What is the InChIKey of (10Z)-6-methoxy-12-methyl-2,20-dioxatetracyclo[11.8.0.04,9.014,19]henicosa-1(13),4(9),5,7,10,14,16,18-octaen-21-one?
The InChIKey is STHIUYHSQQDRKK-FPLPWBNLSA-N. The full InChI is InChI=1S/C21H18O4/c1-13-7-8-14-9-10-16(23-2)11-15(14)12-24-20-19(13)17-5-3-4-6-18(17)25-21(20)22/h3-11,13H,12H2,1-2H3/b8-7-.
What are the key properties of (10Z)-6-methoxy-12-methyl-2,20-dioxatetracyclo[11.8.0.04,9.014,19]henicosa-1(13),4(9),5,7,10,14,16,18-octaen-21-one?
(10Z)-6-methoxy-12-methyl-2,20-dioxatetracyclo[11.8.0.04,9.014,19]henicosa-1(13),4(9),5,7,10,14,16,18-octaen-21-one has a molecular weight of 334.37 g/mol, XLogP of 4.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10Z)-6-methoxy-12-methyl-2,20-dioxatetracyclo[11.8.0.04,9.014,19]henicosa-1(13),4(9),5,7,10,14,16,18-octaen-21-one is sourced from PubChem (CID 134830737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).