2',7'-dibromo-3',6'-dimethoxyspiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,9'-xanthene]-1-one

C22H20Br2O5 — CID 143083323

IUPAC2',7'-dibromo-3',6'-dimethoxyspiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,9'-xanthene]-1-one
SMILESCOc1cc2c(cc1Br)C1(OC(=O)C3CCCCC31)c1cc(Br)c(OC)cc1O2
InChIInChI=1S/C22H20Br2O5/c1-26-19-9-17-13(7-15(19)23)22(12-6-4-3-5-11(12)21(25)29-22)14-8-16(24)20(27-2)10-18(14)28-17/h7-12H,3-6H2,1-2H3
InChIKeyWMPFVFXIFZCRLR-UHFFFAOYSA-N
MW524.21 g/mol
LogP5.94
Rot. Bonds2

About 2',7'-dibromo-3',6'-dimethoxyspiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,9'-xanthene]-1-one

2',7'-dibromo-3',6'-dimethoxyspiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 143083323) has the molecular formula C22H20Br2O5 and a molecular weight of 524.21 g/mol. Its IUPAC name is 2',7'-dibromo-3',6'-dimethoxyspiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2',7'-dibromo-3',6'-dimethoxyspiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,9'-xanthene]-1-one
PubChem CID143083323
Molecular FormulaC22H20Br2O5
Molecular Weight524.21 g/mol
Exact Mass521.97
IUPAC Name2',7'-dibromo-3',6'-dimethoxyspiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,9'-xanthene]-1-one
SMILESCOc1cc2c(cc1Br)C1(OC(=O)C3CCCCC31)c1cc(Br)c(OC)cc1O2
InChIInChI=1S/C22H20Br2O5/c1-26-19-9-17-13(7-15(19)23)22(12-6-4-3-5-11(12)21(25)29-22)14-8-16(24)20(27-2)10-18(14)28-17/h7-12H,3-6H2,1-2H3
InChIKeyWMPFVFXIFZCRLR-UHFFFAOYSA-N
XLogP5.94
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.21
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2',7'-dibromo-3',6'-dimethoxyspiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 2',7'-dibromo-3',6'-dimethoxyspiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,9'-xanthene]-1-one (CID 143083323) is 2',7'-dibromo-3',6'-dimethoxyspiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 2',7'-dibromo-3',6'-dimethoxyspiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 2',7'-dibromo-3',6'-dimethoxyspiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,9'-xanthene]-1-one is COc1cc2c(cc1Br)C1(OC(=O)C3CCCCC31)c1cc(Br)c(OC)cc1O2.
What is the InChIKey of 2',7'-dibromo-3',6'-dimethoxyspiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is WMPFVFXIFZCRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Br2O5/c1-26-19-9-17-13(7-15(19)23)22(12-6-4-3-5-11(12)21(25)29-22)14-8-16(24)20(27-2)10-18(14)28-17/h7-12H,3-6H2,1-2H3.
What are the key properties of 2',7'-dibromo-3',6'-dimethoxyspiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,9'-xanthene]-1-one?
2',7'-dibromo-3',6'-dimethoxyspiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 524.21 g/mol, XLogP of 5.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2',7'-dibromo-3',6'-dimethoxyspiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 143083323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).