7,9,10-trimethyl-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one

C18H18O3 — CID 707724

IUPAC7,9,10-trimethyl-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one
SMILESCc1oc2c(C)c3oc(=O)c4c(c3cc2c1C)CCCC4
InChIInChI=1S/C18H18O3/c1-9-11(3)20-16-10(2)17-15(8-14(9)16)12-6-4-5-7-13(12)18(19)21-17/h8H,4-7H2,1-3H3
InChIKeyNDGOZESCJJKBME-UHFFFAOYSA-N
MW282.34 g/mol
LogP4.34
Rot. Bonds

About 7,9,10-trimethyl-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one

7,9,10-trimethyl-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one (PubChem CID 707724) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 7,9,10-trimethyl-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one.

Molecular Properties

Compound Name7,9,10-trimethyl-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one
PubChem CID707724
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name7,9,10-trimethyl-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one
SMILESCc1oc2c(C)c3oc(=O)c4c(c3cc2c1C)CCCC4
InChIInChI=1S/C18H18O3/c1-9-11(3)20-16-10(2)17-15(8-14(9)16)12-6-4-5-7-13(12)18(19)21-17/h8H,4-7H2,1-3H3
InChIKeyNDGOZESCJJKBME-UHFFFAOYSA-N
XLogP4.34
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.34
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 7,9,10-trimethyl-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one?
The IUPAC name of 7,9,10-trimethyl-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one (CID 707724) is 7,9,10-trimethyl-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one.
What is the SMILES notation for 7,9,10-trimethyl-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one?
The canonical SMILES for 7,9,10-trimethyl-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one is Cc1oc2c(C)c3oc(=O)c4c(c3cc2c1C)CCCC4.
What is the InChIKey of 7,9,10-trimethyl-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one?
The InChIKey is NDGOZESCJJKBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-9-11(3)20-16-10(2)17-15(8-14(9)16)12-6-4-5-7-13(12)18(19)21-17/h8H,4-7H2,1-3H3.
What are the key properties of 7,9,10-trimethyl-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one?
7,9,10-trimethyl-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one has a molecular weight of 282.34 g/mol, XLogP of 4.34, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9,10-trimethyl-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one is sourced from PubChem (CID 707724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).