methyl (3aR,6S,6aS,9aR,9bS)-6-methyl-1,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[4,5-c]furan-9a-carboxylate

C15H20O5 — CID 15432640

IUPACmethyl (3aR,6S,6aS,9aR,9bS)-6-methyl-1,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[4,5-c]furan-9a-carboxylate
SMILESCOC(=O)[C@]12C(=O)CC[C@H]1[C@@H](C)CC[C@H]1COC(=O)[C@@H]12
InChIInChI=1S/C15H20O5/c1-8-3-4-9-7-20-13(17)12(9)15(14(18)19-2)10(8)5-6-11(15)16/h8-10,12H,3-7H2,1-2H3/t8-,9-,10-,12+,15-/m0/s1
InChIKeySPEYQPWJRSVTFD-ZHUMFCCLSA-N
MW280.32 g/mol
LogP1.34
Rot. Bonds1

About methyl (3aR,6S,6aS,9aR,9bS)-6-methyl-1,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[4,5-c]furan-9a-carboxylate

methyl (3aR,6S,6aS,9aR,9bS)-6-methyl-1,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[4,5-c]furan-9a-carboxylate (PubChem CID 15432640) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl (3aR,6S,6aS,9aR,9bS)-6-methyl-1,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[4,5-c]furan-9a-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6S,6aS,9aR,9bS)-6-methyl-1,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[4,5-c]furan-9a-carboxylate
PubChem CID15432640
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Namemethyl (3aR,6S,6aS,9aR,9bS)-6-methyl-1,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[4,5-c]furan-9a-carboxylate
SMILESCOC(=O)[C@]12C(=O)CC[C@H]1[C@@H](C)CC[C@H]1COC(=O)[C@@H]12
InChIInChI=1S/C15H20O5/c1-8-3-4-9-7-20-13(17)12(9)15(14(18)19-2)10(8)5-6-11(15)16/h8-10,12H,3-7H2,1-2H3/t8-,9-,10-,12+,15-/m0/s1
InChIKeySPEYQPWJRSVTFD-ZHUMFCCLSA-N
XLogP1.34
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3aR,6S,6aS,9aR,9bS)-6-methyl-1,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[4,5-c]furan-9a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6S,6aS,9aR,9bS)-6-methyl-1,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[4,5-c]furan-9a-carboxylate?
The IUPAC name of methyl (3aR,6S,6aS,9aR,9bS)-6-methyl-1,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[4,5-c]furan-9a-carboxylate (CID 15432640) is methyl (3aR,6S,6aS,9aR,9bS)-6-methyl-1,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[4,5-c]furan-9a-carboxylate.
What is the SMILES notation for methyl (3aR,6S,6aS,9aR,9bS)-6-methyl-1,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[4,5-c]furan-9a-carboxylate?
The canonical SMILES for methyl (3aR,6S,6aS,9aR,9bS)-6-methyl-1,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[4,5-c]furan-9a-carboxylate is COC(=O)[C@]12C(=O)CC[C@H]1[C@@H](C)CC[C@H]1COC(=O)[C@@H]12.
What is the InChIKey of methyl (3aR,6S,6aS,9aR,9bS)-6-methyl-1,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[4,5-c]furan-9a-carboxylate?
The InChIKey is SPEYQPWJRSVTFD-ZHUMFCCLSA-N. The full InChI is InChI=1S/C15H20O5/c1-8-3-4-9-7-20-13(17)12(9)15(14(18)19-2)10(8)5-6-11(15)16/h8-10,12H,3-7H2,1-2H3/t8-,9-,10-,12+,15-/m0/s1.
What are the key properties of methyl (3aR,6S,6aS,9aR,9bS)-6-methyl-1,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[4,5-c]furan-9a-carboxylate?
methyl (3aR,6S,6aS,9aR,9bS)-6-methyl-1,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[4,5-c]furan-9a-carboxylate has a molecular weight of 280.32 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6S,6aS,9aR,9bS)-6-methyl-1,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[4,5-c]furan-9a-carboxylate is sourced from PubChem (CID 15432640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).