[(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] butanoate

C19H30O7 — CID 67897345

IUPAC[(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] butanoate
SMILESCCCC(=O)O[C@@H]1C[C@H]2CC3(C[C@H]2[C@H]1OC(=O)OC)OCC(C)(C)CO3
InChIInChI=1S/C19H30O7/c1-5-6-15(20)25-14-7-12-8-19(23-10-18(2,3)11-24-19)9-13(12)16(14)26-17(21)22-4/h12-14,16H,5-11H2,1-4H3/t12-,13+,14+,16+/m0/s1
InChIKeyROUNLANQXXGRLV-DSJMHWKBSA-N
MW370.44 g/mol
LogP3.05
Rot. Bonds4

About [(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] butanoate

[(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] butanoate (PubChem CID 67897345) has the molecular formula C19H30O7 and a molecular weight of 370.44 g/mol. Its IUPAC name is [(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] butanoate.

Molecular Properties

Compound Name[(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] butanoate
PubChem CID67897345
Molecular FormulaC19H30O7
Molecular Weight370.44 g/mol
Exact Mass370.20
IUPAC Name[(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] butanoate
SMILESCCCC(=O)O[C@@H]1C[C@H]2CC3(C[C@H]2[C@H]1OC(=O)OC)OCC(C)(C)CO3
InChIInChI=1S/C19H30O7/c1-5-6-15(20)25-14-7-12-8-19(23-10-18(2,3)11-24-19)9-13(12)16(14)26-17(21)22-4/h12-14,16H,5-11H2,1-4H3/t12-,13+,14+,16+/m0/s1
InChIKeyROUNLANQXXGRLV-DSJMHWKBSA-N
XLogP3.05
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(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] butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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] butanoate?
The IUPAC name of [(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] butanoate (CID 67897345) is [(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] butanoate.
What is the SMILES notation for [(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] butanoate?
The canonical SMILES for [(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] butanoate is CCCC(=O)O[C@@H]1C[C@H]2CC3(C[C@H]2[C@H]1OC(=O)OC)OCC(C)(C)CO3.
What is the InChIKey of [(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] butanoate?
The InChIKey is ROUNLANQXXGRLV-DSJMHWKBSA-N. The full InChI is InChI=1S/C19H30O7/c1-5-6-15(20)25-14-7-12-8-19(23-10-18(2,3)11-24-19)9-13(12)16(14)26-17(21)22-4/h12-14,16H,5-11H2,1-4H3/t12-,13+,14+,16+/m0/s1.
What are the key properties of [(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] butanoate?
[(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] butanoate has a molecular weight of 370.44 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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] butanoate is sourced from PubChem (CID 67897345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).