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

C14H20O6 — CID 54200757

IUPACmethyl (1'R,2'R,3'aS,6'aR)-2'-acetyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@H]1OC(C)=O)OCCO3
InChIInChI=1S/C14H20O6/c1-8(15)20-11-5-9-6-14(18-3-4-19-14)7-10(9)12(11)13(16)17-2/h9-12H,3-7H2,1-2H3/t9-,10+,11+,12+/m0/s1
InChIKeyPPBPSHMUTQZZFN-IRCOFANPSA-N
MW284.31 g/mol
LogP0.88
Rot. Bonds2

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

methyl (1'R,2'R,3'aS,6'aR)-2'-acetyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate (PubChem CID 54200757) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is methyl (1'R,2'R,3'aS,6'aR)-2'-acetyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (1'R,2'R,3'aS,6'aR)-2'-acetyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate
PubChem CID54200757
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Namemethyl (1'R,2'R,3'aS,6'aR)-2'-acetyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@H]1OC(C)=O)OCCO3
InChIInChI=1S/C14H20O6/c1-8(15)20-11-5-9-6-14(18-3-4-19-14)7-10(9)12(11)13(16)17-2/h9-12H,3-7H2,1-2H3/t9-,10+,11+,12+/m0/s1
InChIKeyPPBPSHMUTQZZFN-IRCOFANPSA-N
XLogP0.88
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (1'R,2'R,3'aS,6'aR)-2'-acetyloxyspiro[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 methyl (1'R,2'R,3'aS,6'aR)-2'-acetyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate?
The IUPAC name of methyl (1'R,2'R,3'aS,6'aR)-2'-acetyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate (CID 54200757) is methyl (1'R,2'R,3'aS,6'aR)-2'-acetyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate.
What is the SMILES notation for methyl (1'R,2'R,3'aS,6'aR)-2'-acetyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate?
The canonical SMILES for methyl (1'R,2'R,3'aS,6'aR)-2'-acetyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate is COC(=O)[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@H]1OC(C)=O)OCCO3.
What is the InChIKey of methyl (1'R,2'R,3'aS,6'aR)-2'-acetyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate?
The InChIKey is PPBPSHMUTQZZFN-IRCOFANPSA-N. The full InChI is InChI=1S/C14H20O6/c1-8(15)20-11-5-9-6-14(18-3-4-19-14)7-10(9)12(11)13(16)17-2/h9-12H,3-7H2,1-2H3/t9-,10+,11+,12+/m0/s1.
What are the key properties of methyl (1'R,2'R,3'aS,6'aR)-2'-acetyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate?
methyl (1'R,2'R,3'aS,6'aR)-2'-acetyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate has a molecular weight of 284.31 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1'R,2'R,3'aS,6'aR)-2'-acetyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate is sourced from PubChem (CID 54200757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).