(1R,2S,6R,7S)-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione;2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

C20H26O9 — CID 86676020

IUPAC(1R,2S,6R,7S)-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione;2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESCC1(C(=O)O)C2CCC(O2)C1(C)C(=O)O.C[C@@]12C(=O)OC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C10H14O5.C10H12O4/c1-9(7(11)12)5-3-4-6(15-5)10(9,2)8(13)14;1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14);5-6H,3-4H2,1-2H3/t;5-,6+,9+,10-
InChIKeyVYQQEQBNIXINLS-KFJLSGOXSA-N
MW410.42 g/mol
LogP1.37
Rot. Bonds2

About (1R,2S,6R,7S)-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione;2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

(1R,2S,6R,7S)-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione;2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid (PubChem CID 86676020) has the molecular formula C20H26O9 and a molecular weight of 410.42 g/mol. Its IUPAC name is (1R,2S,6R,7S)-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione;2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2S,6R,7S)-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione;2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
PubChem CID86676020
Molecular FormulaC20H26O9
Molecular Weight410.42 g/mol
Exact Mass410.16
IUPAC Name(1R,2S,6R,7S)-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione;2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESCC1(C(=O)O)C2CCC(O2)C1(C)C(=O)O.C[C@@]12C(=O)OC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C10H14O5.C10H12O4/c1-9(7(11)12)5-3-4-6(15-5)10(9,2)8(13)14;1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14);5-6H,3-4H2,1-2H3/t;5-,6+,9+,10-
InChIKeyVYQQEQBNIXINLS-KFJLSGOXSA-N
XLogP1.37
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2S,6R,7S)-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione;2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid with MolForge

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Related Compounds

2-iodo-3-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 138531773
(1R,2S,6R,7S)-2,6-dimethyl-5-pyridin-4-ylimino-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
CID 71480893
(1S,2R,6S,7R)-2,6-dimethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 91586790
(1R,2S,6R,7S)-5-hydroxy-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
CID 137387961
(3aS,4S,7S,7aR)-2,3a,7a-trimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 57329903
2-methoxy-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 121264047
(3aR,4R,7S,7aR)-3a-(hydroxymethyl)-2,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 134143387
(1R,2R,6R,7S)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 97046965
(3aS,4R,7S,7aR)-2-[3-[(3aS,4R,7S,7aR)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]propyl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 102145861
4,6-dihydrothieno[3,4-c]furan-1,3-dione;2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione;bis(8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridec-3-ene-7,9-dione);furan;methane;sulfane
CID 159648237
(3aR,4S,7R,7aS)-2-(4-hydroxyphenyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 11243162
11-oxido-8,13-dioxa-11-azatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione
CID 163840762

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione;2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The IUPAC name of (1R,2S,6R,7S)-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione;2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid (CID 86676020) is (1R,2S,6R,7S)-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione;2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid.
What is the SMILES notation for (1R,2S,6R,7S)-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione;2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The canonical SMILES for (1R,2S,6R,7S)-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione;2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid is CC1(C(=O)O)C2CCC(O2)C1(C)C(=O)O.C[C@@]12C(=O)OC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1.
What is the InChIKey of (1R,2S,6R,7S)-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione;2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The InChIKey is VYQQEQBNIXINLS-KFJLSGOXSA-N. The full InChI is InChI=1S/C10H14O5.C10H12O4/c1-9(7(11)12)5-3-4-6(15-5)10(9,2)8(13)14;1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14);5-6H,3-4H2,1-2H3/t;5-,6+,9+,10-.
What are the key properties of (1R,2S,6R,7S)-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione;2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
(1R,2S,6R,7S)-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione;2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid has a molecular weight of 410.42 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione;2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid is sourced from PubChem (CID 86676020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).