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

C15H23NO6 — CID 155231261

IUPAC[(3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]-carboxycarbamic acid
SMILESCC1(C)COC2(C[C@H]3CC(N(C(=O)O)C(=O)O)C[C@H]3C2)OC1
InChIInChI=1S/C15H23NO6/c1-14(2)7-21-15(22-8-14)5-9-3-11(4-10(9)6-15)16(12(17)18)13(19)20/h9-11H,3-8H2,1-2H3,(H,17,18)(H,19,20)/t9-,10+,11?
InChIKeyCOASOHYWCQUEBN-ZACCUICWSA-N
MW313.35 g/mol
LogP2.60
Rot. Bonds1

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

[(3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]-carboxycarbamic acid (PubChem CID 155231261) has the molecular formula C15H23NO6 and a molecular weight of 313.35 g/mol. Its IUPAC name is [(3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]-carboxycarbamic acid.

Molecular Properties

Compound Name[(3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]-carboxycarbamic acid
PubChem CID155231261
Molecular FormulaC15H23NO6
Molecular Weight313.35 g/mol
Exact Mass313.15
IUPAC Name[(3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]-carboxycarbamic acid
SMILESCC1(C)COC2(C[C@H]3CC(N(C(=O)O)C(=O)O)C[C@H]3C2)OC1
InChIInChI=1S/C15H23NO6/c1-14(2)7-21-15(22-8-14)5-9-3-11(4-10(9)6-15)16(12(17)18)13(19)20/h9-11H,3-8H2,1-2H3,(H,17,18)(H,19,20)/t9-,10+,11?
InChIKeyCOASOHYWCQUEBN-ZACCUICWSA-N
XLogP2.60
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]-carboxycarbamic acid?
The IUPAC name of [(3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]-carboxycarbamic acid (CID 155231261) is [(3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]-carboxycarbamic acid.
What is the SMILES notation for [(3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]-carboxycarbamic acid?
The canonical SMILES for [(3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]-carboxycarbamic acid is CC1(C)COC2(C[C@H]3CC(N(C(=O)O)C(=O)O)C[C@H]3C2)OC1.
What is the InChIKey of [(3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]-carboxycarbamic acid?
The InChIKey is COASOHYWCQUEBN-ZACCUICWSA-N. The full InChI is InChI=1S/C15H23NO6/c1-14(2)7-21-15(22-8-14)5-9-3-11(4-10(9)6-15)16(12(17)18)13(19)20/h9-11H,3-8H2,1-2H3,(H,17,18)(H,19,20)/t9-,10+,11?.
What are the key properties of [(3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]-carboxycarbamic acid?
[(3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]-carboxycarbamic acid has a molecular weight of 313.35 g/mol, XLogP of 2.60, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]-carboxycarbamic acid is sourced from PubChem (CID 155231261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).