4',6',7',8'a-tetrahydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,8'-3,4,6,7-tetrahydro-2H-naphthalene]-1'-one

C20H18O7 — CID 85170753

About 4',6',7',8'a-tetrahydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,8'-3,4,6,7-tetrahydro-2H-naphthalene]-1'-one

4',6',7',8'a-tetrahydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,8'-3,4,6,7-tetrahydro-2H-naphthalene]-1'-one (PubChem CID 85170753) has the molecular formula C20H18O7 and a molecular weight of 370.36 g/mol. Its IUPAC name is 4',6',7',8'a-tetrahydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,8'-3,4,6,7-tetrahydro-2H-naphthalene]-1'-one.

Molecular Properties

• Compound Name: 4',6',7',8'a-tetrahydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,8'-3,4,6,7-tetrahydro-2H-naphthalene]-1'-one
• PubChem CID: 85170753
• Molecular Formula: C20H18O7
• Molecular Weight: 370.36 g/mol
• Exact Mass: 370.11
• IUPAC Name: 4',6',7',8'a-tetrahydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,8'-3,4,6,7-tetrahydro-2H-naphthalene]-1'-one
• SMILES: O=C1CCC(O)C2=CC(O)C(O)C3(Oc4cccc5cccc(c45)O3)C12O
• InChI: InChI=1S/C20H18O7/c21-12-7-8-16(23)19(25)11(12)9-13(22)18(24)20(19)26-14-5-1-3-10-4-2-6-15(27-20)17(10)14/h1-6,9,12-13,18,21-22,24-25H,7-8H2
• InChIKey: IETBVXMUDJHZAJ-UHFFFAOYSA-N
• XLogP: 0.42
• TPSA: 116.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.36
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4',6',7',8'a-tetrahydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,8'-3,4,6,7-tetrahydro-2H-naphthalene]-1'-one?

The IUPAC name of 4',6',7',8'a-tetrahydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,8'-3,4,6,7-tetrahydro-2H-naphthalene]-1'-one (CID 85170753) is 4',6',7',8'a-tetrahydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,8'-3,4,6,7-tetrahydro-2H-naphthalene]-1'-one.

What is the SMILES notation for 4',6',7',8'a-tetrahydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,8'-3,4,6,7-tetrahydro-2H-naphthalene]-1'-one?

The canonical SMILES for 4',6',7',8'a-tetrahydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,8'-3,4,6,7-tetrahydro-2H-naphthalene]-1'-one is O=C1CCC(O)C2=CC(O)C(O)C3(Oc4cccc5cccc(c45)O3)C12O.

What is the InChIKey of 4',6',7',8'a-tetrahydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,8'-3,4,6,7-tetrahydro-2H-naphthalene]-1'-one?

The InChIKey is IETBVXMUDJHZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O7/c21-12-7-8-16(23)19(25)11(12)9-13(22)18(24)20(19)26-14-5-1-3-10-4-2-6-15(27-20)17(10)14/h1-6,9,12-13,18,21-22,24-25H,7-8H2.

What are the key properties of 4',6',7',8'a-tetrahydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,8'-3,4,6,7-tetrahydro-2H-naphthalene]-1'-one?

4',6',7',8'a-tetrahydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,8'-3,4,6,7-tetrahydro-2H-naphthalene]-1'-one has a molecular weight of 370.36 g/mol, XLogP of 0.42, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4',6',7',8'a-tetrahydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,8'-3,4,6,7-tetrahydro-2H-naphthalene]-1'-one is sourced from PubChem (CID 85170753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).