methyl (3aS,6aR)-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-1-carboxylate

C12H16O5 — CID 13038018

IUPACmethyl (3aS,6aR)-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-1-carboxylate
SMILESCOC(=O)C1C(=O)C[C@H]2CC3(C[C@@H]12)OCCO3
InChIInChI=1S/C12H16O5/c1-15-11(14)10-8-6-12(16-2-3-17-12)5-7(8)4-9(10)13/h7-8,10H,2-6H2,1H3/t7-,8+,10?/m0/s1
InChIKeyZXALTHPAGSHCNY-VLCSVPMDSA-N
MW240.25 g/mol
LogP0.52
Rot. Bonds1

About methyl (3aS,6aR)-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-1-carboxylate

methyl (3aS,6aR)-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-1-carboxylate (PubChem CID 13038018) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is methyl (3aS,6aR)-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-1-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6aR)-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-1-carboxylate
PubChem CID13038018
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namemethyl (3aS,6aR)-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-1-carboxylate
SMILESCOC(=O)C1C(=O)C[C@H]2CC3(C[C@@H]12)OCCO3
InChIInChI=1S/C12H16O5/c1-15-11(14)10-8-6-12(16-2-3-17-12)5-7(8)4-9(10)13/h7-8,10H,2-6H2,1H3/t7-,8+,10?/m0/s1
InChIKeyZXALTHPAGSHCNY-VLCSVPMDSA-N
XLogP0.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6aR)-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-1-carboxylate?
The IUPAC name of methyl (3aS,6aR)-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-1-carboxylate (CID 13038018) is methyl (3aS,6aR)-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-1-carboxylate.
What is the SMILES notation for methyl (3aS,6aR)-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-1-carboxylate?
The canonical SMILES for methyl (3aS,6aR)-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-1-carboxylate is COC(=O)C1C(=O)C[C@H]2CC3(C[C@@H]12)OCCO3.
What is the InChIKey of methyl (3aS,6aR)-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-1-carboxylate?
The InChIKey is ZXALTHPAGSHCNY-VLCSVPMDSA-N. The full InChI is InChI=1S/C12H16O5/c1-15-11(14)10-8-6-12(16-2-3-17-12)5-7(8)4-9(10)13/h7-8,10H,2-6H2,1H3/t7-,8+,10?/m0/s1.
What are the key properties of methyl (3aS,6aR)-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-1-carboxylate?
methyl (3aS,6aR)-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-1-carboxylate has a molecular weight of 240.25 g/mol, XLogP of 0.52, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6aR)-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-1-carboxylate is sourced from PubChem (CID 13038018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).