[4-(5-formyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxy-2,6-dimethylphenyl] acetate

C32H24O8 — CID 122646959

IUPAC[4-(5-formyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxy-2,6-dimethylphenyl] acetate
SMILESCC(=O)Oc1c(C)cc(Oc2ccc3c(c2)Oc2cc(C)ccc2C32OC(=O)c3cc(OC=O)ccc32)cc1C
InChIInChI=1S/C32H24O8/c1-17-5-8-26-28(11-17)39-29-15-22(38-23-12-18(2)30(19(3)13-23)37-20(4)34)7-10-27(29)32(26)25-9-6-21(36-16-33)14-24(25)31(35)40-32/h5-16H,1-4H3
InChIKeyFDINZOMJCOIOSS-UHFFFAOYSA-N
MW536.54 g/mol
LogP6.43
Rot. Bonds5

About [4-(5-formyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxy-2,6-dimethylphenyl] acetate

[4-(5-formyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxy-2,6-dimethylphenyl] acetate (PubChem CID 122646959) has the molecular formula C32H24O8 and a molecular weight of 536.54 g/mol. Its IUPAC name is [4-(5-formyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxy-2,6-dimethylphenyl] acetate.

Molecular Properties

Compound Name[4-(5-formyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxy-2,6-dimethylphenyl] acetate
PubChem CID122646959
Molecular FormulaC32H24O8
Molecular Weight536.54 g/mol
Exact Mass536.15
IUPAC Name[4-(5-formyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxy-2,6-dimethylphenyl] acetate
SMILESCC(=O)Oc1c(C)cc(Oc2ccc3c(c2)Oc2cc(C)ccc2C32OC(=O)c3cc(OC=O)ccc32)cc1C
InChIInChI=1S/C32H24O8/c1-17-5-8-26-28(11-17)39-29-15-22(38-23-12-18(2)30(19(3)13-23)37-20(4)34)7-10-27(29)32(26)25-9-6-21(36-16-33)14-24(25)31(35)40-32/h5-16H,1-4H3
InChIKeyFDINZOMJCOIOSS-UHFFFAOYSA-N
XLogP6.43
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.54
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(5-formyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxy-2,6-dimethylphenyl] acetate?
The IUPAC name of [4-(5-formyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxy-2,6-dimethylphenyl] acetate (CID 122646959) is [4-(5-formyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxy-2,6-dimethylphenyl] acetate.
What is the SMILES notation for [4-(5-formyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxy-2,6-dimethylphenyl] acetate?
The canonical SMILES for [4-(5-formyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxy-2,6-dimethylphenyl] acetate is CC(=O)Oc1c(C)cc(Oc2ccc3c(c2)Oc2cc(C)ccc2C32OC(=O)c3cc(OC=O)ccc32)cc1C.
What is the InChIKey of [4-(5-formyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxy-2,6-dimethylphenyl] acetate?
The InChIKey is FDINZOMJCOIOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24O8/c1-17-5-8-26-28(11-17)39-29-15-22(38-23-12-18(2)30(19(3)13-23)37-20(4)34)7-10-27(29)32(26)25-9-6-21(36-16-33)14-24(25)31(35)40-32/h5-16H,1-4H3.
What are the key properties of [4-(5-formyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxy-2,6-dimethylphenyl] acetate?
[4-(5-formyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxy-2,6-dimethylphenyl] acetate has a molecular weight of 536.54 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-formyloxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxy-2,6-dimethylphenyl] acetate is sourced from PubChem (CID 122646959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).