3-hydroxy-1,4,7,9,10-pentamethylbenzo[b][1,4]benzodioxepin-6-one

C18H18O4 — CID 90322823

IUPAC3-hydroxy-1,4,7,9,10-pentamethylbenzo[b][1,4]benzodioxepin-6-one
SMILESCc1cc(C)c2c(c1C)Oc1c(C)cc(O)c(C)c1OC2=O
InChIInChI=1S/C18H18O4/c1-8-6-9(2)14-16(11(8)4)21-15-10(3)7-13(19)12(5)17(15)22-18(14)20/h6-7,19H,1-5H3
InChIKeyYCRDKLGDZWFNAD-UHFFFAOYSA-N
MW298.34 g/mol
LogP4.26
Rot. Bonds

About 3-hydroxy-1,4,7,9,10-pentamethylbenzo[b][1,4]benzodioxepin-6-one

3-hydroxy-1,4,7,9,10-pentamethylbenzo[b][1,4]benzodioxepin-6-one (PubChem CID 90322823) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-hydroxy-1,4,7,9,10-pentamethylbenzo[b][1,4]benzodioxepin-6-one.

Molecular Properties

Compound Name3-hydroxy-1,4,7,9,10-pentamethylbenzo[b][1,4]benzodioxepin-6-one
PubChem CID90322823
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name3-hydroxy-1,4,7,9,10-pentamethylbenzo[b][1,4]benzodioxepin-6-one
SMILESCc1cc(C)c2c(c1C)Oc1c(C)cc(O)c(C)c1OC2=O
InChIInChI=1S/C18H18O4/c1-8-6-9(2)14-16(11(8)4)21-15-10(3)7-13(19)12(5)17(15)22-18(14)20/h6-7,19H,1-5H3
InChIKeyYCRDKLGDZWFNAD-UHFFFAOYSA-N
XLogP4.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1,4,7,9,10-pentamethylbenzo[b][1,4]benzodioxepin-6-one?
The IUPAC name of 3-hydroxy-1,4,7,9,10-pentamethylbenzo[b][1,4]benzodioxepin-6-one (CID 90322823) is 3-hydroxy-1,4,7,9,10-pentamethylbenzo[b][1,4]benzodioxepin-6-one.
What is the SMILES notation for 3-hydroxy-1,4,7,9,10-pentamethylbenzo[b][1,4]benzodioxepin-6-one?
The canonical SMILES for 3-hydroxy-1,4,7,9,10-pentamethylbenzo[b][1,4]benzodioxepin-6-one is Cc1cc(C)c2c(c1C)Oc1c(C)cc(O)c(C)c1OC2=O.
What is the InChIKey of 3-hydroxy-1,4,7,9,10-pentamethylbenzo[b][1,4]benzodioxepin-6-one?
The InChIKey is YCRDKLGDZWFNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-8-6-9(2)14-16(11(8)4)21-15-10(3)7-13(19)12(5)17(15)22-18(14)20/h6-7,19H,1-5H3.
What are the key properties of 3-hydroxy-1,4,7,9,10-pentamethylbenzo[b][1,4]benzodioxepin-6-one?
3-hydroxy-1,4,7,9,10-pentamethylbenzo[b][1,4]benzodioxepin-6-one has a molecular weight of 298.34 g/mol, XLogP of 4.26, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1,4,7,9,10-pentamethylbenzo[b][1,4]benzodioxepin-6-one is sourced from PubChem (CID 90322823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).