dimethyl (3aS,6aR,9aS,9bR)-2-oxo-3,3a,4,5,6,6a,7,8,9a,9b-decahydroazuleno[8,7-b]furan-9,9-dicarboxylate

C16H22O6 — CID 101373754

IUPACdimethyl (3aS,6aR,9aS,9bR)-2-oxo-3,3a,4,5,6,6a,7,8,9a,9b-decahydroazuleno[8,7-b]furan-9,9-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC[C@H]2CCC[C@H]3CC(=O)O[C@H]3[C@@H]21
InChIInChI=1S/C16H22O6/c1-20-14(18)16(15(19)21-2)7-6-9-4-3-5-10-8-11(17)22-13(10)12(9)16/h9-10,12-13H,3-8H2,1-2H3/t9-,10+,12-,13-/m1/s1
InChIKeyGDPJESZZMZVVLF-LYIQGSDWSA-N
MW310.35 g/mol
LogP1.46
Rot. Bonds2

About dimethyl (3aS,6aR,9aS,9bR)-2-oxo-3,3a,4,5,6,6a,7,8,9a,9b-decahydroazuleno[8,7-b]furan-9,9-dicarboxylate

dimethyl (3aS,6aR,9aS,9bR)-2-oxo-3,3a,4,5,6,6a,7,8,9a,9b-decahydroazuleno[8,7-b]furan-9,9-dicarboxylate (PubChem CID 101373754) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is dimethyl (3aS,6aR,9aS,9bR)-2-oxo-3,3a,4,5,6,6a,7,8,9a,9b-decahydroazuleno[8,7-b]furan-9,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,6aR,9aS,9bR)-2-oxo-3,3a,4,5,6,6a,7,8,9a,9b-decahydroazuleno[8,7-b]furan-9,9-dicarboxylate
PubChem CID101373754
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Namedimethyl (3aS,6aR,9aS,9bR)-2-oxo-3,3a,4,5,6,6a,7,8,9a,9b-decahydroazuleno[8,7-b]furan-9,9-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC[C@H]2CCC[C@H]3CC(=O)O[C@H]3[C@@H]21
InChIInChI=1S/C16H22O6/c1-20-14(18)16(15(19)21-2)7-6-9-4-3-5-10-8-11(17)22-13(10)12(9)16/h9-10,12-13H,3-8H2,1-2H3/t9-,10+,12-,13-/m1/s1
InChIKeyGDPJESZZMZVVLF-LYIQGSDWSA-N
XLogP1.46
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.46
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'}

Analyze dimethyl (3aS,6aR,9aS,9bR)-2-oxo-3,3a,4,5,6,6a,7,8,9a,9b-decahydroazuleno[8,7-b]furan-9,9-dicarboxylate with MolForge

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Related Compounds

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
dimethyl 12-methylidene-6-oxo-7-oxatricyclo[6.4.0.04,9]dodecane-10,10-dicarboxylate
CID 102230203
methyl (6R)-8-oxotricyclo[4.3.0.02,9]nonane-9-carboxylate
CID 102192950
dimethyl 2-methylcyclobutane-1,1-dicarboxylate
CID 574749
methyl 1-amino-3-cyclobutylcyclobutane-1-carboxylate;hydrochloride
CID 138991482
3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 11665410
[(3aS,5R,6R,6aR)-6-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 10890066
[(3aR,5R,6S,6aS)-6-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 10354358
methyl 2-amino-1,3,3a,4,5,6,7,7a-octahydroindene-2-carboxylate
CID 67076753
dimethyl (1R,7S,11R)-tricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate
CID 101079028
methyl (1R,3aR,6aR)-1-ethyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 102165666
dimethyl (1R,7R,11S)-tricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate
CID 101079031

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,6aR,9aS,9bR)-2-oxo-3,3a,4,5,6,6a,7,8,9a,9b-decahydroazuleno[8,7-b]furan-9,9-dicarboxylate?
The IUPAC name of dimethyl (3aS,6aR,9aS,9bR)-2-oxo-3,3a,4,5,6,6a,7,8,9a,9b-decahydroazuleno[8,7-b]furan-9,9-dicarboxylate (CID 101373754) is dimethyl (3aS,6aR,9aS,9bR)-2-oxo-3,3a,4,5,6,6a,7,8,9a,9b-decahydroazuleno[8,7-b]furan-9,9-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,6aR,9aS,9bR)-2-oxo-3,3a,4,5,6,6a,7,8,9a,9b-decahydroazuleno[8,7-b]furan-9,9-dicarboxylate?
The canonical SMILES for dimethyl (3aS,6aR,9aS,9bR)-2-oxo-3,3a,4,5,6,6a,7,8,9a,9b-decahydroazuleno[8,7-b]furan-9,9-dicarboxylate is COC(=O)C1(C(=O)OC)CC[C@H]2CCC[C@H]3CC(=O)O[C@H]3[C@@H]21.
What is the InChIKey of dimethyl (3aS,6aR,9aS,9bR)-2-oxo-3,3a,4,5,6,6a,7,8,9a,9b-decahydroazuleno[8,7-b]furan-9,9-dicarboxylate?
The InChIKey is GDPJESZZMZVVLF-LYIQGSDWSA-N. The full InChI is InChI=1S/C16H22O6/c1-20-14(18)16(15(19)21-2)7-6-9-4-3-5-10-8-11(17)22-13(10)12(9)16/h9-10,12-13H,3-8H2,1-2H3/t9-,10+,12-,13-/m1/s1.
What are the key properties of dimethyl (3aS,6aR,9aS,9bR)-2-oxo-3,3a,4,5,6,6a,7,8,9a,9b-decahydroazuleno[8,7-b]furan-9,9-dicarboxylate?
dimethyl (3aS,6aR,9aS,9bR)-2-oxo-3,3a,4,5,6,6a,7,8,9a,9b-decahydroazuleno[8,7-b]furan-9,9-dicarboxylate has a molecular weight of 310.35 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,6aR,9aS,9bR)-2-oxo-3,3a,4,5,6,6a,7,8,9a,9b-decahydroazuleno[8,7-b]furan-9,9-dicarboxylate is sourced from PubChem (CID 101373754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).