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

C13H20O5 — CID 14061415

IUPACethyl (1'R,2'S,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@@H]1O)OCCO3
InChIInChI=1S/C13H20O5/c1-2-16-12(15)11-9-7-13(17-3-4-18-13)6-8(9)5-10(11)14/h8-11,14H,2-7H2,1H3/t8-,9+,10-,11+/m0/s1
InChIKeyLBNNVWVPJWVUDR-ZRUFSTJUSA-N
MW256.30 g/mol
LogP0.70
Rot. Bonds2

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

ethyl (1'R,2'S,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate (PubChem CID 14061415) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is ethyl (1'R,2'S,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate.

Molecular Properties

Compound Nameethyl (1'R,2'S,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate
PubChem CID14061415
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Nameethyl (1'R,2'S,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@@H]1O)OCCO3
InChIInChI=1S/C13H20O5/c1-2-16-12(15)11-9-7-13(17-3-4-18-13)6-8(9)5-10(11)14/h8-11,14H,2-7H2,1H3/t8-,9+,10-,11+/m0/s1
InChIKeyLBNNVWVPJWVUDR-ZRUFSTJUSA-N
XLogP0.70
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (1'R,2'S,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1'R,2'S,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate?
The IUPAC name of ethyl (1'R,2'S,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate (CID 14061415) is ethyl (1'R,2'S,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate.
What is the SMILES notation for ethyl (1'R,2'S,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate?
The canonical SMILES for ethyl (1'R,2'S,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate is CCOC(=O)[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@@H]1O)OCCO3.
What is the InChIKey of ethyl (1'R,2'S,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate?
The InChIKey is LBNNVWVPJWVUDR-ZRUFSTJUSA-N. The full InChI is InChI=1S/C13H20O5/c1-2-16-12(15)11-9-7-13(17-3-4-18-13)6-8(9)5-10(11)14/h8-11,14H,2-7H2,1H3/t8-,9+,10-,11+/m0/s1.
What are the key properties of ethyl (1'R,2'S,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate?
ethyl (1'R,2'S,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate has a molecular weight of 256.30 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1'R,2'S,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate is sourced from PubChem (CID 14061415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).