4-[(1'R,2'R,3'aS,6'aR)-1'-methoxycarbonyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]oxy-4-oxobutanoic acid

C19H28O9 — CID 67897224

IUPAC4-[(1'R,2'R,3'aS,6'aR)-1'-methoxycarbonyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]oxy-4-oxobutanoic acid
SMILESCOC(=O)O[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@H]1OC(=O)CCC(=O)O)OCC(C)(C)CO3
InChIInChI=1S/C19H28O9/c1-18(2)9-25-19(26-10-18)7-11-6-13(27-15(22)5-4-14(20)21)16(12(11)8-19)28-17(23)24-3/h11-13,16H,4-10H2,1-3H3,(H,20,21)/t11-,12+,13+,16+/m0/s1
InChIKeyCVCZMSGIMDEUAL-VPWBDBDCSA-N
MW400.42 g/mol
LogP2.11
Rot. Bonds5

About 4-[(1'R,2'R,3'aS,6'aR)-1'-methoxycarbonyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]oxy-4-oxobutanoic acid

4-[(1'R,2'R,3'aS,6'aR)-1'-methoxycarbonyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]oxy-4-oxobutanoic acid (PubChem CID 67897224) has the molecular formula C19H28O9 and a molecular weight of 400.42 g/mol. Its IUPAC name is 4-[(1'R,2'R,3'aS,6'aR)-1'-methoxycarbonyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(1'R,2'R,3'aS,6'aR)-1'-methoxycarbonyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]oxy-4-oxobutanoic acid
PubChem CID67897224
Molecular FormulaC19H28O9
Molecular Weight400.42 g/mol
Exact Mass400.17
IUPAC Name4-[(1'R,2'R,3'aS,6'aR)-1'-methoxycarbonyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]oxy-4-oxobutanoic acid
SMILESCOC(=O)O[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@H]1OC(=O)CCC(=O)O)OCC(C)(C)CO3
InChIInChI=1S/C19H28O9/c1-18(2)9-25-19(26-10-18)7-11-6-13(27-15(22)5-4-14(20)21)16(12(11)8-19)28-17(23)24-3/h11-13,16H,4-10H2,1-3H3,(H,20,21)/t11-,12+,13+,16+/m0/s1
InChIKeyCVCZMSGIMDEUAL-VPWBDBDCSA-N
XLogP2.11
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[(1'R,2'R,3'aS,6'aR)-1'-methoxycarbonyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]oxy-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1'R,2'R,3'aS,6'aR)-1'-methoxycarbonyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[(1'R,2'R,3'aS,6'aR)-1'-methoxycarbonyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]oxy-4-oxobutanoic acid (CID 67897224) is 4-[(1'R,2'R,3'aS,6'aR)-1'-methoxycarbonyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[(1'R,2'R,3'aS,6'aR)-1'-methoxycarbonyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[(1'R,2'R,3'aS,6'aR)-1'-methoxycarbonyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]oxy-4-oxobutanoic acid is COC(=O)O[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@H]1OC(=O)CCC(=O)O)OCC(C)(C)CO3.
What is the InChIKey of 4-[(1'R,2'R,3'aS,6'aR)-1'-methoxycarbonyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]oxy-4-oxobutanoic acid?
The InChIKey is CVCZMSGIMDEUAL-VPWBDBDCSA-N. The full InChI is InChI=1S/C19H28O9/c1-18(2)9-25-19(26-10-18)7-11-6-13(27-15(22)5-4-14(20)21)16(12(11)8-19)28-17(23)24-3/h11-13,16H,4-10H2,1-3H3,(H,20,21)/t11-,12+,13+,16+/m0/s1.
What are the key properties of 4-[(1'R,2'R,3'aS,6'aR)-1'-methoxycarbonyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]oxy-4-oxobutanoic acid?
4-[(1'R,2'R,3'aS,6'aR)-1'-methoxycarbonyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]oxy-4-oxobutanoic acid has a molecular weight of 400.42 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1'R,2'R,3'aS,6'aR)-1'-methoxycarbonyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 67897224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).