[(1'R,2'R,3'aS,6'aR)-1'-methoxycarbonyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate

C14H20O7 — CID 67897226

IUPAC[(1'R,2'R,3'aS,6'aR)-1'-methoxycarbonyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate
SMILESCOC(=O)O[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@H]1OC(C)=O)OCCO3
InChIInChI=1S/C14H20O7/c1-8(15)20-11-5-9-6-14(18-3-4-19-14)7-10(9)12(11)21-13(16)17-2/h9-12H,3-7H2,1-2H3/t9-,10+,11+,12+/m0/s1
InChIKeyOZZJGDRUZFPKNK-IRCOFANPSA-N
MW300.31 g/mol
LogP1.24
Rot. Bonds2

About [(1'R,2'R,3'aS,6'aR)-1'-methoxycarbonyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate

[(1'R,2'R,3'aS,6'aR)-1'-methoxycarbonyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate (PubChem CID 67897226) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is [(1'R,2'R,3'aS,6'aR)-1'-methoxycarbonyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate.

Molecular Properties

Compound Name[(1'R,2'R,3'aS,6'aR)-1'-methoxycarbonyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate
PubChem CID67897226
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Name[(1'R,2'R,3'aS,6'aR)-1'-methoxycarbonyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate
SMILESCOC(=O)O[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@H]1OC(C)=O)OCCO3
InChIInChI=1S/C14H20O7/c1-8(15)20-11-5-9-6-14(18-3-4-19-14)7-10(9)12(11)21-13(16)17-2/h9-12H,3-7H2,1-2H3/t9-,10+,11+,12+/m0/s1
InChIKeyOZZJGDRUZFPKNK-IRCOFANPSA-N
XLogP1.24
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1'R,2'R,3'aS,6'aR)-1'-methoxycarbonyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1'R,2'R,3'aS,6'aR)-1'-methoxycarbonyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate?
The IUPAC name of [(1'R,2'R,3'aS,6'aR)-1'-methoxycarbonyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate (CID 67897226) is [(1'R,2'R,3'aS,6'aR)-1'-methoxycarbonyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate.
What is the SMILES notation for [(1'R,2'R,3'aS,6'aR)-1'-methoxycarbonyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate?
The canonical SMILES for [(1'R,2'R,3'aS,6'aR)-1'-methoxycarbonyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate is COC(=O)O[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@H]1OC(C)=O)OCCO3.
What is the InChIKey of [(1'R,2'R,3'aS,6'aR)-1'-methoxycarbonyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate?
The InChIKey is OZZJGDRUZFPKNK-IRCOFANPSA-N. The full InChI is InChI=1S/C14H20O7/c1-8(15)20-11-5-9-6-14(18-3-4-19-14)7-10(9)12(11)21-13(16)17-2/h9-12H,3-7H2,1-2H3/t9-,10+,11+,12+/m0/s1.
What are the key properties of [(1'R,2'R,3'aS,6'aR)-1'-methoxycarbonyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate?
[(1'R,2'R,3'aS,6'aR)-1'-methoxycarbonyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate has a molecular weight of 300.31 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'R,2'R,3'aS,6'aR)-1'-methoxycarbonyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate is sourced from PubChem (CID 67897226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).