(1'R,3R,4'R,8aR)-8a-hydroxy-6,6,8,8-tetramethylspiro[1,2-benzodioxine-3,5'-bicyclo[2.2.1]hept-2-ene]-5,7-dione

C18H22O5 — CID 102483054

IUPAC(1'R,3R,4'R,8aR)-8a-hydroxy-6,6,8,8-tetramethylspiro[1,2-benzodioxine-3,5'-bicyclo[2.2.1]hept-2-ene]-5,7-dione
SMILESCC1(C)C(=O)C2=C[C@]3(C[C@@H]4C=C[C@H]3C4)OO[C@]2(O)C(C)(C)C1=O
InChIInChI=1S/C18H22O5/c1-15(2)13(19)12-9-17(8-10-5-6-11(17)7-10)22-23-18(12,21)16(3,4)14(15)20/h5-6,9-11,21H,7-8H2,1-4H3/t10-,11+,17+,18+/m1/s1
InChIKeyVEUHIXAKEUIFCR-LVLBFYMRSA-N
MW318.37 g/mol
LogP2.10
Rot. Bonds

About (1'R,3R,4'R,8aR)-8a-hydroxy-6,6,8,8-tetramethylspiro[1,2-benzodioxine-3,5'-bicyclo[2.2.1]hept-2-ene]-5,7-dione

(1'R,3R,4'R,8aR)-8a-hydroxy-6,6,8,8-tetramethylspiro[1,2-benzodioxine-3,5'-bicyclo[2.2.1]hept-2-ene]-5,7-dione (PubChem CID 102483054) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is (1'R,3R,4'R,8aR)-8a-hydroxy-6,6,8,8-tetramethylspiro[1,2-benzodioxine-3,5'-bicyclo[2.2.1]hept-2-ene]-5,7-dione.

Molecular Properties

Compound Name(1'R,3R,4'R,8aR)-8a-hydroxy-6,6,8,8-tetramethylspiro[1,2-benzodioxine-3,5'-bicyclo[2.2.1]hept-2-ene]-5,7-dione
PubChem CID102483054
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name(1'R,3R,4'R,8aR)-8a-hydroxy-6,6,8,8-tetramethylspiro[1,2-benzodioxine-3,5'-bicyclo[2.2.1]hept-2-ene]-5,7-dione
SMILESCC1(C)C(=O)C2=C[C@]3(C[C@@H]4C=C[C@H]3C4)OO[C@]2(O)C(C)(C)C1=O
InChIInChI=1S/C18H22O5/c1-15(2)13(19)12-9-17(8-10-5-6-11(17)7-10)22-23-18(12,21)16(3,4)14(15)20/h5-6,9-11,21H,7-8H2,1-4H3/t10-,11+,17+,18+/m1/s1
InChIKeyVEUHIXAKEUIFCR-LVLBFYMRSA-N
XLogP2.10
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1'R,3R,4'R,8aR)-8a-hydroxy-6,6,8,8-tetramethylspiro[1,2-benzodioxine-3,5'-bicyclo[2.2.1]hept-2-ene]-5,7-dione?
The IUPAC name of (1'R,3R,4'R,8aR)-8a-hydroxy-6,6,8,8-tetramethylspiro[1,2-benzodioxine-3,5'-bicyclo[2.2.1]hept-2-ene]-5,7-dione (CID 102483054) is (1'R,3R,4'R,8aR)-8a-hydroxy-6,6,8,8-tetramethylspiro[1,2-benzodioxine-3,5'-bicyclo[2.2.1]hept-2-ene]-5,7-dione.
What is the SMILES notation for (1'R,3R,4'R,8aR)-8a-hydroxy-6,6,8,8-tetramethylspiro[1,2-benzodioxine-3,5'-bicyclo[2.2.1]hept-2-ene]-5,7-dione?
The canonical SMILES for (1'R,3R,4'R,8aR)-8a-hydroxy-6,6,8,8-tetramethylspiro[1,2-benzodioxine-3,5'-bicyclo[2.2.1]hept-2-ene]-5,7-dione is CC1(C)C(=O)C2=C[C@]3(C[C@@H]4C=C[C@H]3C4)OO[C@]2(O)C(C)(C)C1=O.
What is the InChIKey of (1'R,3R,4'R,8aR)-8a-hydroxy-6,6,8,8-tetramethylspiro[1,2-benzodioxine-3,5'-bicyclo[2.2.1]hept-2-ene]-5,7-dione?
The InChIKey is VEUHIXAKEUIFCR-LVLBFYMRSA-N. The full InChI is InChI=1S/C18H22O5/c1-15(2)13(19)12-9-17(8-10-5-6-11(17)7-10)22-23-18(12,21)16(3,4)14(15)20/h5-6,9-11,21H,7-8H2,1-4H3/t10-,11+,17+,18+/m1/s1.
What are the key properties of (1'R,3R,4'R,8aR)-8a-hydroxy-6,6,8,8-tetramethylspiro[1,2-benzodioxine-3,5'-bicyclo[2.2.1]hept-2-ene]-5,7-dione?
(1'R,3R,4'R,8aR)-8a-hydroxy-6,6,8,8-tetramethylspiro[1,2-benzodioxine-3,5'-bicyclo[2.2.1]hept-2-ene]-5,7-dione has a molecular weight of 318.37 g/mol, XLogP of 2.10, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,3R,4'R,8aR)-8a-hydroxy-6,6,8,8-tetramethylspiro[1,2-benzodioxine-3,5'-bicyclo[2.2.1]hept-2-ene]-5,7-dione is sourced from PubChem (CID 102483054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).