[(3aS,5S,5aS,8aR,9S,9aS)-5,8a-dimethyl-1-methylidene-2,4,8-trioxo-5,5a,9,9a-tetrahydro-3aH-azuleno[6,5-b]furan-9-yl] (Z)-2-methylbut-2-enoate

C20H22O6 — CID 5319944

IUPAC[(3aS,5S,5aS,8aR,9S,9aS)-5,8a-dimethyl-1-methylidene-2,4,8-trioxo-5,5a,9,9a-tetrahydro-3aH-azuleno[6,5-b]furan-9-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@@H]2C(=O)[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)/C(C)=C\C)[C@H]12
InChIInChI=1S/C20H22O6/c1-6-9(2)18(23)26-17-14-11(4)19(24)25-16(14)15(22)10(3)12-7-8-13(21)20(12,17)5/h6-8,10,12,14,16-17H,4H2,1-3,5H3/b9-6-/t10-,12-,14+,16-,17-,20-/m0/s1
InChIKeyYPIMMVOHCVOXKT-CXMZHGGDSA-N
MW358.39 g/mol
LogP1.94
Rot. Bonds2

About [(3aS,5S,5aS,8aR,9S,9aS)-5,8a-dimethyl-1-methylidene-2,4,8-trioxo-5,5a,9,9a-tetrahydro-3aH-azuleno[6,5-b]furan-9-yl] (Z)-2-methylbut-2-enoate

[(3aS,5S,5aS,8aR,9S,9aS)-5,8a-dimethyl-1-methylidene-2,4,8-trioxo-5,5a,9,9a-tetrahydro-3aH-azuleno[6,5-b]furan-9-yl] (Z)-2-methylbut-2-enoate (PubChem CID 5319944) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is [(3aS,5S,5aS,8aR,9S,9aS)-5,8a-dimethyl-1-methylidene-2,4,8-trioxo-5,5a,9,9a-tetrahydro-3aH-azuleno[6,5-b]furan-9-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3aS,5S,5aS,8aR,9S,9aS)-5,8a-dimethyl-1-methylidene-2,4,8-trioxo-5,5a,9,9a-tetrahydro-3aH-azuleno[6,5-b]furan-9-yl] (Z)-2-methylbut-2-enoate
PubChem CID5319944
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name[(3aS,5S,5aS,8aR,9S,9aS)-5,8a-dimethyl-1-methylidene-2,4,8-trioxo-5,5a,9,9a-tetrahydro-3aH-azuleno[6,5-b]furan-9-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@@H]2C(=O)[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)/C(C)=C\C)[C@H]12
InChIInChI=1S/C20H22O6/c1-6-9(2)18(23)26-17-14-11(4)19(24)25-16(14)15(22)10(3)12-7-8-13(21)20(12,17)5/h6-8,10,12,14,16-17H,4H2,1-3,5H3/b9-6-/t10-,12-,14+,16-,17-,20-/m0/s1
InChIKeyYPIMMVOHCVOXKT-CXMZHGGDSA-N
XLogP1.94
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3aS,5S,5aS,8aR,9S,9aS)-5,8a-dimethyl-1-methylidene-2,4,8-trioxo-5,5a,9,9a-tetrahydro-3aH-azuleno[6,5-b]furan-9-yl] (Z)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,5aS,8aR,9S,9aS)-5,8a-dimethyl-1-methylidene-2,4,8-trioxo-5,5a,9,9a-tetrahydro-3aH-azuleno[6,5-b]furan-9-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(3aS,5S,5aS,8aR,9S,9aS)-5,8a-dimethyl-1-methylidene-2,4,8-trioxo-5,5a,9,9a-tetrahydro-3aH-azuleno[6,5-b]furan-9-yl] (Z)-2-methylbut-2-enoate (CID 5319944) is [(3aS,5S,5aS,8aR,9S,9aS)-5,8a-dimethyl-1-methylidene-2,4,8-trioxo-5,5a,9,9a-tetrahydro-3aH-azuleno[6,5-b]furan-9-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(3aS,5S,5aS,8aR,9S,9aS)-5,8a-dimethyl-1-methylidene-2,4,8-trioxo-5,5a,9,9a-tetrahydro-3aH-azuleno[6,5-b]furan-9-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(3aS,5S,5aS,8aR,9S,9aS)-5,8a-dimethyl-1-methylidene-2,4,8-trioxo-5,5a,9,9a-tetrahydro-3aH-azuleno[6,5-b]furan-9-yl] (Z)-2-methylbut-2-enoate is C=C1C(=O)O[C@@H]2C(=O)[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)/C(C)=C\C)[C@H]12.
What is the InChIKey of [(3aS,5S,5aS,8aR,9S,9aS)-5,8a-dimethyl-1-methylidene-2,4,8-trioxo-5,5a,9,9a-tetrahydro-3aH-azuleno[6,5-b]furan-9-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is YPIMMVOHCVOXKT-CXMZHGGDSA-N. The full InChI is InChI=1S/C20H22O6/c1-6-9(2)18(23)26-17-14-11(4)19(24)25-16(14)15(22)10(3)12-7-8-13(21)20(12,17)5/h6-8,10,12,14,16-17H,4H2,1-3,5H3/b9-6-/t10-,12-,14+,16-,17-,20-/m0/s1.
What are the key properties of [(3aS,5S,5aS,8aR,9S,9aS)-5,8a-dimethyl-1-methylidene-2,4,8-trioxo-5,5a,9,9a-tetrahydro-3aH-azuleno[6,5-b]furan-9-yl] (Z)-2-methylbut-2-enoate?
[(3aS,5S,5aS,8aR,9S,9aS)-5,8a-dimethyl-1-methylidene-2,4,8-trioxo-5,5a,9,9a-tetrahydro-3aH-azuleno[6,5-b]furan-9-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 358.39 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5S,5aS,8aR,9S,9aS)-5,8a-dimethyl-1-methylidene-2,4,8-trioxo-5,5a,9,9a-tetrahydro-3aH-azuleno[6,5-b]furan-9-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 5319944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).