methyl 2-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ylacetate

C13H20O4 — CID 71110164

IUPACmethyl 2-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ylacetate
SMILESCOC(=O)CC1CC2CC3(CC2C1)OCCO3
InChIInChI=1S/C13H20O4/c1-15-12(14)6-9-4-10-7-13(8-11(10)5-9)16-2-3-17-13/h9-11H,2-8H2,1H3
InChIKeyRVZRFBZQXPNYHK-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.73
Rot. Bonds2

About methyl 2-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ylacetate

methyl 2-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ylacetate (PubChem CID 71110164) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl 2-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ylacetate.

Molecular Properties

Compound Namemethyl 2-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ylacetate
PubChem CID71110164
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namemethyl 2-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ylacetate
SMILESCOC(=O)CC1CC2CC3(CC2C1)OCCO3
InChIInChI=1S/C13H20O4/c1-15-12(14)6-9-4-10-7-13(8-11(10)5-9)16-2-3-17-13/h9-11H,2-8H2,1H3
InChIKeyRVZRFBZQXPNYHK-UHFFFAOYSA-N
XLogP1.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ylacetate?
The IUPAC name of methyl 2-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ylacetate (CID 71110164) is methyl 2-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ylacetate.
What is the SMILES notation for methyl 2-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ylacetate?
The canonical SMILES for methyl 2-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ylacetate is COC(=O)CC1CC2CC3(CC2C1)OCCO3.
What is the InChIKey of methyl 2-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ylacetate?
The InChIKey is RVZRFBZQXPNYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-15-12(14)6-9-4-10-7-13(8-11(10)5-9)16-2-3-17-13/h9-11H,2-8H2,1H3.
What are the key properties of methyl 2-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ylacetate?
methyl 2-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ylacetate has a molecular weight of 240.30 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ylacetate is sourced from PubChem (CID 71110164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).