(1R,3R,10R,12R)-7-hydroxy-8'-methoxyspiro[2,11-dioxatetracyclo[6.4.1.04,13.010,12]trideca-4(13),5,7-triene-3,4'-naphthalene]-1',9-dione

C21H14O6 — CID 71461794

IUPAC(1R,3R,10R,12R)-7-hydroxy-8'-methoxyspiro[2,11-dioxatetracyclo[6.4.1.04,13.010,12]trideca-4(13),5,7-triene-3,4'-naphthalene]-1',9-dione
SMILESCOc1cccc2c1C(=O)C=C[C@]21O[C@@H]2c3c1ccc(O)c3C(=O)[C@@H]1O[C@H]21
InChIInChI=1S/C21H14O6/c1-25-13-4-2-3-9-14(13)12(23)7-8-21(9)10-5-6-11(22)16-15(10)18(27-21)20-19(26-20)17(16)24/h2-8,18-20,22H,1H3/t18-,19+,20-,21+/m1/s1
InChIKeyFQIHWVHVGPUELH-MHTWAQMVSA-N
MW362.34 g/mol
LogP2.43
Rot. Bonds1

About (1R,3R,10R,12R)-7-hydroxy-8'-methoxyspiro[2,11-dioxatetracyclo[6.4.1.04,13.010,12]trideca-4(13),5,7-triene-3,4'-naphthalene]-1',9-dione

(1R,3R,10R,12R)-7-hydroxy-8'-methoxyspiro[2,11-dioxatetracyclo[6.4.1.04,13.010,12]trideca-4(13),5,7-triene-3,4'-naphthalene]-1',9-dione (PubChem CID 71461794) has the molecular formula C21H14O6 and a molecular weight of 362.34 g/mol. Its IUPAC name is (1R,3R,10R,12R)-7-hydroxy-8'-methoxyspiro[2,11-dioxatetracyclo[6.4.1.04,13.010,12]trideca-4(13),5,7-triene-3,4'-naphthalene]-1',9-dione.

Molecular Properties

Compound Name(1R,3R,10R,12R)-7-hydroxy-8'-methoxyspiro[2,11-dioxatetracyclo[6.4.1.04,13.010,12]trideca-4(13),5,7-triene-3,4'-naphthalene]-1',9-dione
PubChem CID71461794
Molecular FormulaC21H14O6
Molecular Weight362.34 g/mol
Exact Mass362.08
IUPAC Name(1R,3R,10R,12R)-7-hydroxy-8'-methoxyspiro[2,11-dioxatetracyclo[6.4.1.04,13.010,12]trideca-4(13),5,7-triene-3,4'-naphthalene]-1',9-dione
SMILESCOc1cccc2c1C(=O)C=C[C@]21O[C@@H]2c3c1ccc(O)c3C(=O)[C@@H]1O[C@H]21
InChIInChI=1S/C21H14O6/c1-25-13-4-2-3-9-14(13)12(23)7-8-21(9)10-5-6-11(22)16-15(10)18(27-21)20-19(26-20)17(16)24/h2-8,18-20,22H,1H3/t18-,19+,20-,21+/m1/s1
InChIKeyFQIHWVHVGPUELH-MHTWAQMVSA-N
XLogP2.43
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,3R,10R,12R)-7-hydroxy-8'-methoxyspiro[2,11-dioxatetracyclo[6.4.1.04,13.010,12]trideca-4(13),5,7-triene-3,4'-naphthalene]-1',9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,10R,12R)-7-hydroxy-8'-methoxyspiro[2,11-dioxatetracyclo[6.4.1.04,13.010,12]trideca-4(13),5,7-triene-3,4'-naphthalene]-1',9-dione?
The IUPAC name of (1R,3R,10R,12R)-7-hydroxy-8'-methoxyspiro[2,11-dioxatetracyclo[6.4.1.04,13.010,12]trideca-4(13),5,7-triene-3,4'-naphthalene]-1',9-dione (CID 71461794) is (1R,3R,10R,12R)-7-hydroxy-8'-methoxyspiro[2,11-dioxatetracyclo[6.4.1.04,13.010,12]trideca-4(13),5,7-triene-3,4'-naphthalene]-1',9-dione.
What is the SMILES notation for (1R,3R,10R,12R)-7-hydroxy-8'-methoxyspiro[2,11-dioxatetracyclo[6.4.1.04,13.010,12]trideca-4(13),5,7-triene-3,4'-naphthalene]-1',9-dione?
The canonical SMILES for (1R,3R,10R,12R)-7-hydroxy-8'-methoxyspiro[2,11-dioxatetracyclo[6.4.1.04,13.010,12]trideca-4(13),5,7-triene-3,4'-naphthalene]-1',9-dione is COc1cccc2c1C(=O)C=C[C@]21O[C@@H]2c3c1ccc(O)c3C(=O)[C@@H]1O[C@H]21.
What is the InChIKey of (1R,3R,10R,12R)-7-hydroxy-8'-methoxyspiro[2,11-dioxatetracyclo[6.4.1.04,13.010,12]trideca-4(13),5,7-triene-3,4'-naphthalene]-1',9-dione?
The InChIKey is FQIHWVHVGPUELH-MHTWAQMVSA-N. The full InChI is InChI=1S/C21H14O6/c1-25-13-4-2-3-9-14(13)12(23)7-8-21(9)10-5-6-11(22)16-15(10)18(27-21)20-19(26-20)17(16)24/h2-8,18-20,22H,1H3/t18-,19+,20-,21+/m1/s1.
What are the key properties of (1R,3R,10R,12R)-7-hydroxy-8'-methoxyspiro[2,11-dioxatetracyclo[6.4.1.04,13.010,12]trideca-4(13),5,7-triene-3,4'-naphthalene]-1',9-dione?
(1R,3R,10R,12R)-7-hydroxy-8'-methoxyspiro[2,11-dioxatetracyclo[6.4.1.04,13.010,12]trideca-4(13),5,7-triene-3,4'-naphthalene]-1',9-dione has a molecular weight of 362.34 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,10R,12R)-7-hydroxy-8'-methoxyspiro[2,11-dioxatetracyclo[6.4.1.04,13.010,12]trideca-4(13),5,7-triene-3,4'-naphthalene]-1',9-dione is sourced from PubChem (CID 71461794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).