dimethyl (3aS,4aS,7aR,7bR)-2-oxo-3,3a,4,4a,5,6,7a,7b-octahydropentaleno[6,5-b]furan-7,7-dicarboxylate

C14H18O6 — CID 101373749

IUPACdimethyl (3aS,4aS,7aR,7bR)-2-oxo-3,3a,4,4a,5,6,7a,7b-octahydropentaleno[6,5-b]furan-7,7-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC[C@H]2C[C@H]3CC(=O)O[C@H]3[C@H]21
InChIInChI=1S/C14H18O6/c1-18-12(16)14(13(17)19-2)4-3-7-5-8-6-9(15)20-11(8)10(7)14/h7-8,10-11H,3-6H2,1-2H3/t7-,8-,10-,11+/m0/s1
InChIKeyRXESYCQWXLEFTA-MPKXCIJOSA-N
MW282.29 g/mol
LogP0.68
Rot. Bonds2

About dimethyl (3aS,4aS,7aR,7bR)-2-oxo-3,3a,4,4a,5,6,7a,7b-octahydropentaleno[6,5-b]furan-7,7-dicarboxylate

dimethyl (3aS,4aS,7aR,7bR)-2-oxo-3,3a,4,4a,5,6,7a,7b-octahydropentaleno[6,5-b]furan-7,7-dicarboxylate (PubChem CID 101373749) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is dimethyl (3aS,4aS,7aR,7bR)-2-oxo-3,3a,4,4a,5,6,7a,7b-octahydropentaleno[6,5-b]furan-7,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,4aS,7aR,7bR)-2-oxo-3,3a,4,4a,5,6,7a,7b-octahydropentaleno[6,5-b]furan-7,7-dicarboxylate
PubChem CID101373749
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Namedimethyl (3aS,4aS,7aR,7bR)-2-oxo-3,3a,4,4a,5,6,7a,7b-octahydropentaleno[6,5-b]furan-7,7-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC[C@H]2C[C@H]3CC(=O)O[C@H]3[C@H]21
InChIInChI=1S/C14H18O6/c1-18-12(16)14(13(17)19-2)4-3-7-5-8-6-9(15)20-11(8)10(7)14/h7-8,10-11H,3-6H2,1-2H3/t7-,8-,10-,11+/m0/s1
InChIKeyRXESYCQWXLEFTA-MPKXCIJOSA-N
XLogP0.68
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,4aS,7aR,7bR)-2-oxo-3,3a,4,4a,5,6,7a,7b-octahydropentaleno[6,5-b]furan-7,7-dicarboxylate?
The IUPAC name of dimethyl (3aS,4aS,7aR,7bR)-2-oxo-3,3a,4,4a,5,6,7a,7b-octahydropentaleno[6,5-b]furan-7,7-dicarboxylate (CID 101373749) is dimethyl (3aS,4aS,7aR,7bR)-2-oxo-3,3a,4,4a,5,6,7a,7b-octahydropentaleno[6,5-b]furan-7,7-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,4aS,7aR,7bR)-2-oxo-3,3a,4,4a,5,6,7a,7b-octahydropentaleno[6,5-b]furan-7,7-dicarboxylate?
The canonical SMILES for dimethyl (3aS,4aS,7aR,7bR)-2-oxo-3,3a,4,4a,5,6,7a,7b-octahydropentaleno[6,5-b]furan-7,7-dicarboxylate is COC(=O)C1(C(=O)OC)CC[C@H]2C[C@H]3CC(=O)O[C@H]3[C@H]21.
What is the InChIKey of dimethyl (3aS,4aS,7aR,7bR)-2-oxo-3,3a,4,4a,5,6,7a,7b-octahydropentaleno[6,5-b]furan-7,7-dicarboxylate?
The InChIKey is RXESYCQWXLEFTA-MPKXCIJOSA-N. The full InChI is InChI=1S/C14H18O6/c1-18-12(16)14(13(17)19-2)4-3-7-5-8-6-9(15)20-11(8)10(7)14/h7-8,10-11H,3-6H2,1-2H3/t7-,8-,10-,11+/m0/s1.
What are the key properties of dimethyl (3aS,4aS,7aR,7bR)-2-oxo-3,3a,4,4a,5,6,7a,7b-octahydropentaleno[6,5-b]furan-7,7-dicarboxylate?
dimethyl (3aS,4aS,7aR,7bR)-2-oxo-3,3a,4,4a,5,6,7a,7b-octahydropentaleno[6,5-b]furan-7,7-dicarboxylate has a molecular weight of 282.29 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,4aS,7aR,7bR)-2-oxo-3,3a,4,4a,5,6,7a,7b-octahydropentaleno[6,5-b]furan-7,7-dicarboxylate is sourced from PubChem (CID 101373749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).