(6'-acetyloxy-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate

C24H12Cl4O7 — CID 14746265

IUPAC(6'-acetyloxy-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
InChIInChI=1S/C24H12Cl4O7/c1-9(29)32-11-3-5-13-15(7-11)34-16-8-12(33-10(2)30)4-6-14(16)24(13)18-17(23(31)35-24)19(25)21(27)22(28)20(18)26/h3-8H,1-2H3
InChIKeyHHXVUGCSLBZDTM-UHFFFAOYSA-N
MW554.17 g/mol
LogP6.72
Rot. Bonds2

About (6'-acetyloxy-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate

(6'-acetyloxy-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate (PubChem CID 14746265) has the molecular formula C24H12Cl4O7 and a molecular weight of 554.17 g/mol. Its IUPAC name is (6'-acetyloxy-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate.

Molecular Properties

Compound Name(6'-acetyloxy-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
PubChem CID14746265
Molecular FormulaC24H12Cl4O7
Molecular Weight554.17 g/mol
Exact Mass551.93
IUPAC Name(6'-acetyloxy-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
InChIInChI=1S/C24H12Cl4O7/c1-9(29)32-11-3-5-13-15(7-11)34-16-8-12(33-10(2)30)4-6-14(16)24(13)18-17(23(31)35-24)19(25)21(27)22(28)20(18)26/h3-8H,1-2H3
InChIKeyHHXVUGCSLBZDTM-UHFFFAOYSA-N
XLogP6.72
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.17
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6'-acetyloxy-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate?
The IUPAC name of (6'-acetyloxy-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate (CID 14746265) is (6'-acetyloxy-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate.
What is the SMILES notation for (6'-acetyloxy-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate?
The canonical SMILES for (6'-acetyloxy-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate is CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.
What is the InChIKey of (6'-acetyloxy-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate?
The InChIKey is HHXVUGCSLBZDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12Cl4O7/c1-9(29)32-11-3-5-13-15(7-11)34-16-8-12(33-10(2)30)4-6-14(16)24(13)18-17(23(31)35-24)19(25)21(27)22(28)20(18)26/h3-8H,1-2H3.
What are the key properties of (6'-acetyloxy-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate?
(6'-acetyloxy-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate has a molecular weight of 554.17 g/mol, XLogP of 6.72, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6'-acetyloxy-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate is sourced from PubChem (CID 14746265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).