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

C13H18O4 — CID 134509280

IUPACmethyl spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carboxylate
SMILESCOC(=O)C12CCCC1=CC1(CC2)OCCO1
InChIInChI=1S/C13H18O4/c1-15-11(14)12-4-2-3-10(12)9-13(6-5-12)16-7-8-17-13/h9H,2-8H2,1H3
InChIKeyWJOOOQDPWXKLGJ-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.79
Rot. Bonds1

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

methyl spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carboxylate (PubChem CID 134509280) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is methyl spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carboxylate.

Molecular Properties

Compound Namemethyl spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carboxylate
PubChem CID134509280
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namemethyl spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carboxylate
SMILESCOC(=O)C12CCCC1=CC1(CC2)OCCO1
InChIInChI=1S/C13H18O4/c1-15-11(14)12-4-2-3-10(12)9-13(6-5-12)16-7-8-17-13/h9H,2-8H2,1H3
InChIKeyWJOOOQDPWXKLGJ-UHFFFAOYSA-N
XLogP1.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carboxylate?
The IUPAC name of methyl spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carboxylate (CID 134509280) is methyl spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carboxylate.
What is the SMILES notation for methyl spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carboxylate?
The canonical SMILES for methyl spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carboxylate is COC(=O)C12CCCC1=CC1(CC2)OCCO1.
What is the InChIKey of methyl spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carboxylate?
The InChIKey is WJOOOQDPWXKLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-15-11(14)12-4-2-3-10(12)9-13(6-5-12)16-7-8-17-13/h9H,2-8H2,1H3.
What are the key properties of methyl spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carboxylate?
methyl spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carboxylate has a molecular weight of 238.28 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carboxylate is sourced from PubChem (CID 134509280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).