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

C24H12Br4O7 — CID 5218602

IUPAC(6'-acetyloxy-2',4',5',7'-tetrabromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
SMILESCC(=O)Oc1c(Br)cc2c(c1Br)Oc1c(cc(Br)c(OC(C)=O)c1Br)C21OC(=O)c2ccccc21
InChIInChI=1S/C24H12Br4O7/c1-9(29)32-21-15(25)7-13-19(17(21)27)34-20-14(8-16(26)22(18(20)28)33-10(2)30)24(13)12-6-4-3-5-11(12)23(31)35-24/h3-8H,1-2H3
InChIKeyADWIDTFZSUABGT-UHFFFAOYSA-N
MW731.97 g/mol
LogP7.16
Rot. Bonds2

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

(6'-acetyloxy-2',4',5',7'-tetrabromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate (PubChem CID 5218602) has the molecular formula C24H12Br4O7 and a molecular weight of 731.97 g/mol. Its IUPAC name is (6'-acetyloxy-2',4',5',7'-tetrabromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate.

Molecular Properties

Compound Name(6'-acetyloxy-2',4',5',7'-tetrabromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
PubChem CID5218602
Molecular FormulaC24H12Br4O7
Molecular Weight731.97 g/mol
Exact Mass727.73
IUPAC Name(6'-acetyloxy-2',4',5',7'-tetrabromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
SMILESCC(=O)Oc1c(Br)cc2c(c1Br)Oc1c(cc(Br)c(OC(C)=O)c1Br)C21OC(=O)c2ccccc21
InChIInChI=1S/C24H12Br4O7/c1-9(29)32-21-15(25)7-13-19(17(21)27)34-20-14(8-16(26)22(18(20)28)33-10(2)30)24(13)12-6-4-3-5-11(12)23(31)35-24/h3-8H,1-2H3
InChIKeyADWIDTFZSUABGT-UHFFFAOYSA-N
XLogP7.16
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.97
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (6'-acetyloxy-2',4',5',7'-tetrabromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate?
The IUPAC name of (6'-acetyloxy-2',4',5',7'-tetrabromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate (CID 5218602) is (6'-acetyloxy-2',4',5',7'-tetrabromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate.
What is the SMILES notation for (6'-acetyloxy-2',4',5',7'-tetrabromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate?
The canonical SMILES for (6'-acetyloxy-2',4',5',7'-tetrabromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate is CC(=O)Oc1c(Br)cc2c(c1Br)Oc1c(cc(Br)c(OC(C)=O)c1Br)C21OC(=O)c2ccccc21.
What is the InChIKey of (6'-acetyloxy-2',4',5',7'-tetrabromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate?
The InChIKey is ADWIDTFZSUABGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12Br4O7/c1-9(29)32-21-15(25)7-13-19(17(21)27)34-20-14(8-16(26)22(18(20)28)33-10(2)30)24(13)12-6-4-3-5-11(12)23(31)35-24/h3-8H,1-2H3.
What are the key properties of (6'-acetyloxy-2',4',5',7'-tetrabromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate?
(6'-acetyloxy-2',4',5',7'-tetrabromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate has a molecular weight of 731.97 g/mol, XLogP of 7.16, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6'-acetyloxy-2',4',5',7'-tetrabromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate is sourced from PubChem (CID 5218602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).