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

C14H22O5 — CID 18639355

IUPAC(1'R,2'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid
SMILESCC1(C)COC2(C[C@@H]3C[C@@H](O)[C@H](C(=O)O)[C@@H]3C2)OC1
InChIInChI=1S/C14H22O5/c1-13(2)6-18-14(19-7-13)4-8-3-10(15)11(12(16)17)9(8)5-14/h8-11,15H,3-7H2,1-2H3,(H,16,17)/t8-,9+,10+,11+/m0/s1
InChIKeyZFKFGWFNXNGKQW-LNFKQOIKSA-N
MW270.32 g/mol
LogP1.25
Rot. Bonds1

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

(1'R,2'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid (PubChem CID 18639355) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is (1'R,2'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid.

Molecular Properties

Compound Name(1'R,2'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid
PubChem CID18639355
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name(1'R,2'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid
SMILESCC1(C)COC2(C[C@@H]3C[C@@H](O)[C@H](C(=O)O)[C@@H]3C2)OC1
InChIInChI=1S/C14H22O5/c1-13(2)6-18-14(19-7-13)4-8-3-10(15)11(12(16)17)9(8)5-14/h8-11,15H,3-7H2,1-2H3,(H,16,17)/t8-,9+,10+,11+/m0/s1
InChIKeyZFKFGWFNXNGKQW-LNFKQOIKSA-N
XLogP1.25
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (1'R,2'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid?
The IUPAC name of (1'R,2'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid (CID 18639355) is (1'R,2'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid.
What is the SMILES notation for (1'R,2'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid?
The canonical SMILES for (1'R,2'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid is CC1(C)COC2(C[C@@H]3C[C@@H](O)[C@H](C(=O)O)[C@@H]3C2)OC1.
What is the InChIKey of (1'R,2'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid?
The InChIKey is ZFKFGWFNXNGKQW-LNFKQOIKSA-N. The full InChI is InChI=1S/C14H22O5/c1-13(2)6-18-14(19-7-13)4-8-3-10(15)11(12(16)17)9(8)5-14/h8-11,15H,3-7H2,1-2H3,(H,16,17)/t8-,9+,10+,11+/m0/s1.
What are the key properties of (1'R,2'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid?
(1'R,2'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid has a molecular weight of 270.32 g/mol, XLogP of 1.25, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid is sourced from PubChem (CID 18639355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).