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

C11H16O5 — CID 18637360

IUPAC(2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid
SMILESO=C(O)C1[C@H](O)C[C@H]2CC3(C[C@@H]12)OCCO3
InChIInChI=1S/C11H16O5/c12-8-3-6-4-11(15-1-2-16-11)5-7(6)9(8)10(13)14/h6-9,12H,1-5H2,(H,13,14)/t6-,7+,8+,9?/m0/s1
InChIKeyJXGLFABKVAMKBH-VCWZQCKKSA-N
MW228.24 g/mol
LogP0.22
Rot. Bonds1

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

(2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid (PubChem CID 18637360) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is (2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid.

Molecular Properties

Compound Name(2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid
PubChem CID18637360
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name(2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid
SMILESO=C(O)C1[C@H](O)C[C@H]2CC3(C[C@@H]12)OCCO3
InChIInChI=1S/C11H16O5/c12-8-3-6-4-11(15-1-2-16-11)5-7(6)9(8)10(13)14/h6-9,12H,1-5H2,(H,13,14)/t6-,7+,8+,9?/m0/s1
InChIKeyJXGLFABKVAMKBH-VCWZQCKKSA-N
XLogP0.22
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-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 (2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid?
The IUPAC name of (2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid (CID 18637360) is (2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid.
What is the SMILES notation for (2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid?
The canonical SMILES for (2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid is O=C(O)C1[C@H](O)C[C@H]2CC3(C[C@@H]12)OCCO3.
What is the InChIKey of (2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid?
The InChIKey is JXGLFABKVAMKBH-VCWZQCKKSA-N. The full InChI is InChI=1S/C11H16O5/c12-8-3-6-4-11(15-1-2-16-11)5-7(6)9(8)10(13)14/h6-9,12H,1-5H2,(H,13,14)/t6-,7+,8+,9?/m0/s1.
What are the key properties of (2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid?
(2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid has a molecular weight of 228.24 g/mol, XLogP of 0.22, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid is sourced from PubChem (CID 18637360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).