(1'R,8'S,9'R,11'S)-2,2-dimethylspiro[1,3-dioxane-5,10'-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene]-4,6-dione

C16H14O5 — CID 132500466

IUPAC(1'R,8'S,9'R,11'S)-2,2-dimethylspiro[1,3-dioxane-5,10'-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene]-4,6-dione
SMILESCC1(C)OC(=O)C2(C(=O)O1)[C@@H]1[C@H]2[C@@H]2O[C@H]1c1ccccc12
InChIInChI=1S/C16H14O5/c1-15(2)20-13(17)16(14(18)21-15)9-10(16)12-8-6-4-3-5-7(8)11(9)19-12/h3-6,9-12H,1-2H3/t9-,10+,11+,12-
InChIKeyWUZPEIIMRNQFIU-IWDIQUIJSA-N
MW286.28 g/mol
LogP1.88
Rot. Bonds

About (1'R,8'S,9'R,11'S)-2,2-dimethylspiro[1,3-dioxane-5,10'-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene]-4,6-dione

(1'R,8'S,9'R,11'S)-2,2-dimethylspiro[1,3-dioxane-5,10'-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene]-4,6-dione (PubChem CID 132500466) has the molecular formula C16H14O5 and a molecular weight of 286.28 g/mol. Its IUPAC name is (1'R,8'S,9'R,11'S)-2,2-dimethylspiro[1,3-dioxane-5,10'-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene]-4,6-dione.

Molecular Properties

Compound Name(1'R,8'S,9'R,11'S)-2,2-dimethylspiro[1,3-dioxane-5,10'-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene]-4,6-dione
PubChem CID132500466
Molecular FormulaC16H14O5
Molecular Weight286.28 g/mol
Exact Mass286.08
IUPAC Name(1'R,8'S,9'R,11'S)-2,2-dimethylspiro[1,3-dioxane-5,10'-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene]-4,6-dione
SMILESCC1(C)OC(=O)C2(C(=O)O1)[C@@H]1[C@H]2[C@@H]2O[C@H]1c1ccccc12
InChIInChI=1S/C16H14O5/c1-15(2)20-13(17)16(14(18)21-15)9-10(16)12-8-6-4-3-5-7(8)11(9)19-12/h3-6,9-12H,1-2H3/t9-,10+,11+,12-
InChIKeyWUZPEIIMRNQFIU-IWDIQUIJSA-N
XLogP1.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cycloheptane_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1'R,8'S,9'R,11'S)-2,2-dimethylspiro[1,3-dioxane-5,10'-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene]-4,6-dione?
The IUPAC name of (1'R,8'S,9'R,11'S)-2,2-dimethylspiro[1,3-dioxane-5,10'-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene]-4,6-dione (CID 132500466) is (1'R,8'S,9'R,11'S)-2,2-dimethylspiro[1,3-dioxane-5,10'-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene]-4,6-dione.
What is the SMILES notation for (1'R,8'S,9'R,11'S)-2,2-dimethylspiro[1,3-dioxane-5,10'-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene]-4,6-dione?
The canonical SMILES for (1'R,8'S,9'R,11'S)-2,2-dimethylspiro[1,3-dioxane-5,10'-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene]-4,6-dione is CC1(C)OC(=O)C2(C(=O)O1)[C@@H]1[C@H]2[C@@H]2O[C@H]1c1ccccc12.
What is the InChIKey of (1'R,8'S,9'R,11'S)-2,2-dimethylspiro[1,3-dioxane-5,10'-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene]-4,6-dione?
The InChIKey is WUZPEIIMRNQFIU-IWDIQUIJSA-N. The full InChI is InChI=1S/C16H14O5/c1-15(2)20-13(17)16(14(18)21-15)9-10(16)12-8-6-4-3-5-7(8)11(9)19-12/h3-6,9-12H,1-2H3/t9-,10+,11+,12-.
What are the key properties of (1'R,8'S,9'R,11'S)-2,2-dimethylspiro[1,3-dioxane-5,10'-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene]-4,6-dione?
(1'R,8'S,9'R,11'S)-2,2-dimethylspiro[1,3-dioxane-5,10'-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene]-4,6-dione has a molecular weight of 286.28 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,8'S,9'R,11'S)-2,2-dimethylspiro[1,3-dioxane-5,10'-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene]-4,6-dione is sourced from PubChem (CID 132500466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).