spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carboxylic acid

C12H16O4 — CID 122635458

IUPACspiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carboxylic acid
SMILESO=C(O)C12CCCC1=CC1(CC2)OCCO1
InChIInChI=1S/C12H16O4/c13-10(14)11-3-1-2-9(11)8-12(5-4-11)15-6-7-16-12/h8H,1-7H2,(H,13,14)
InChIKeyXNGLVOJIGIPTNG-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.70
Rot. Bonds1

About spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carboxylic acid

spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carboxylic acid (PubChem CID 122635458) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carboxylic acid.

Molecular Properties

Compound Namespiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carboxylic acid
PubChem CID122635458
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namespiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carboxylic acid
SMILESO=C(O)C12CCCC1=CC1(CC2)OCCO1
InChIInChI=1S/C12H16O4/c13-10(14)11-3-1-2-9(11)8-12(5-4-11)15-6-7-16-12/h8H,1-7H2,(H,13,14)
InChIKeyXNGLVOJIGIPTNG-UHFFFAOYSA-N
XLogP1.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carboxylic acid?
The IUPAC name of spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carboxylic acid (CID 122635458) is spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carboxylic acid.
What is the SMILES notation for spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carboxylic acid?
The canonical SMILES for spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carboxylic acid is O=C(O)C12CCCC1=CC1(CC2)OCCO1.
What is the InChIKey of spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carboxylic acid?
The InChIKey is XNGLVOJIGIPTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c13-10(14)11-3-1-2-9(11)8-12(5-4-11)15-6-7-16-12/h8H,1-7H2,(H,13,14).
What are the key properties of spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carboxylic acid?
spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carboxylic acid has a molecular weight of 224.26 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carboxylic acid is sourced from PubChem (CID 122635458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).