(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 2-methylprop-2-enoate

C24H16O6 — CID 3416581

IUPAC(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc2c(c1)Oc1cc(O)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C24H16O6/c1-13(2)22(26)28-15-8-10-19-21(12-15)29-20-11-14(25)7-9-18(20)24(19)17-6-4-3-5-16(17)23(27)30-24/h3-12,25H,1H2,2H3
InChIKeyYMHPNLUYVDEYCI-UHFFFAOYSA-N
MW400.39 g/mol
LogP4.44
Rot. Bonds2

About (6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 2-methylprop-2-enoate

(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 2-methylprop-2-enoate (PubChem CID 3416581) has the molecular formula C24H16O6 and a molecular weight of 400.39 g/mol. Its IUPAC name is (6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 2-methylprop-2-enoate
PubChem CID3416581
Molecular FormulaC24H16O6
Molecular Weight400.39 g/mol
Exact Mass400.09
IUPAC Name(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc2c(c1)Oc1cc(O)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C24H16O6/c1-13(2)22(26)28-15-8-10-19-21(12-15)29-20-11-14(25)7-9-18(20)24(19)17-6-4-3-5-16(17)23(27)30-24/h3-12,25H,1H2,2H3
InChIKeyYMHPNLUYVDEYCI-UHFFFAOYSA-N
XLogP4.44
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 2-methylprop-2-enoate?
The IUPAC name of (6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 2-methylprop-2-enoate (CID 3416581) is (6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 2-methylprop-2-enoate?
The canonical SMILES for (6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc2c(c1)Oc1cc(O)ccc1C21OC(=O)c2ccccc21.
What is the InChIKey of (6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 2-methylprop-2-enoate?
The InChIKey is YMHPNLUYVDEYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16O6/c1-13(2)22(26)28-15-8-10-19-21(12-15)29-20-11-14(25)7-9-18(20)24(19)17-6-4-3-5-16(17)23(27)30-24/h3-12,25H,1H2,2H3.
What are the key properties of (6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 2-methylprop-2-enoate?
(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 2-methylprop-2-enoate has a molecular weight of 400.39 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 3416581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).