2',7'-dichloro-3',6'-dihydroxyspiro[3a,6,7,7a-tetrahydro-2-benzofuran-3,9'-xanthene]-1-one

C20H14Cl2O5 — CID 90715712

IUPAC2',7'-dichloro-3',6'-dihydroxyspiro[3a,6,7,7a-tetrahydro-2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3cc(Cl)c(O)cc3Oc3cc(O)c(Cl)cc32)C2C=CCCC12
InChIInChI=1S/C20H14Cl2O5/c21-13-5-11-17(7-15(13)23)26-18-8-16(24)14(22)6-12(18)20(11)10-4-2-1-3-9(10)19(25)27-20/h2,4-10,23-24H,1,3H2
InChIKeyVCWDPAFNPWWXAD-UHFFFAOYSA-N
MW405.23 g/mol
LogP4.89
Rot. Bonds

About 2',7'-dichloro-3',6'-dihydroxyspiro[3a,6,7,7a-tetrahydro-2-benzofuran-3,9'-xanthene]-1-one

2',7'-dichloro-3',6'-dihydroxyspiro[3a,6,7,7a-tetrahydro-2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 90715712) has the molecular formula C20H14Cl2O5 and a molecular weight of 405.23 g/mol. Its IUPAC name is 2',7'-dichloro-3',6'-dihydroxyspiro[3a,6,7,7a-tetrahydro-2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2',7'-dichloro-3',6'-dihydroxyspiro[3a,6,7,7a-tetrahydro-2-benzofuran-3,9'-xanthene]-1-one
PubChem CID90715712
Molecular FormulaC20H14Cl2O5
Molecular Weight405.23 g/mol
Exact Mass404.02
IUPAC Name2',7'-dichloro-3',6'-dihydroxyspiro[3a,6,7,7a-tetrahydro-2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3cc(Cl)c(O)cc3Oc3cc(O)c(Cl)cc32)C2C=CCCC12
InChIInChI=1S/C20H14Cl2O5/c21-13-5-11-17(7-15(13)23)26-18-8-16(24)14(22)6-12(18)20(11)10-4-2-1-3-9(10)19(25)27-20/h2,4-10,23-24H,1,3H2
InChIKeyVCWDPAFNPWWXAD-UHFFFAOYSA-N
XLogP4.89
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.23
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2',7'-dichloro-3',6'-dihydroxyspiro[3a,6,7,7a-tetrahydro-2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 2',7'-dichloro-3',6'-dihydroxyspiro[3a,6,7,7a-tetrahydro-2-benzofuran-3,9'-xanthene]-1-one (CID 90715712) is 2',7'-dichloro-3',6'-dihydroxyspiro[3a,6,7,7a-tetrahydro-2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 2',7'-dichloro-3',6'-dihydroxyspiro[3a,6,7,7a-tetrahydro-2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 2',7'-dichloro-3',6'-dihydroxyspiro[3a,6,7,7a-tetrahydro-2-benzofuran-3,9'-xanthene]-1-one is O=C1OC2(c3cc(Cl)c(O)cc3Oc3cc(O)c(Cl)cc32)C2C=CCCC12.
What is the InChIKey of 2',7'-dichloro-3',6'-dihydroxyspiro[3a,6,7,7a-tetrahydro-2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is VCWDPAFNPWWXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2O5/c21-13-5-11-17(7-15(13)23)26-18-8-16(24)14(22)6-12(18)20(11)10-4-2-1-3-9(10)19(25)27-20/h2,4-10,23-24H,1,3H2.
What are the key properties of 2',7'-dichloro-3',6'-dihydroxyspiro[3a,6,7,7a-tetrahydro-2-benzofuran-3,9'-xanthene]-1-one?
2',7'-dichloro-3',6'-dihydroxyspiro[3a,6,7,7a-tetrahydro-2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 405.23 g/mol, XLogP of 4.89, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2',7'-dichloro-3',6'-dihydroxyspiro[3a,6,7,7a-tetrahydro-2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 90715712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).