[(3aR,4R,6R,6aR,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate

C19H22O6 — CID 10450312

IUPAC[(3aR,4R,6R,6aR,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@@H]1C[C@@](C)(O)[C@@H]2C(=O)C=C(C)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]21
InChIInChI=1S/C19H22O6/c1-8(2)17(21)24-12-7-19(5,23)15-11(20)6-9(3)13(15)16-14(12)10(4)18(22)25-16/h6,12-16,23H,1,4,7H2,2-3,5H3/t12-,13+,14-,15-,16-,19-/m1/s1
InChIKeyDCIRUFYVMCAGPO-CBRVZPNPSA-N
MW346.38 g/mol
LogP1.49
Rot. Bonds2

About [(3aR,4R,6R,6aR,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate

[(3aR,4R,6R,6aR,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate (PubChem CID 10450312) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate
PubChem CID10450312
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Name[(3aR,4R,6R,6aR,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@@H]1C[C@@](C)(O)[C@@H]2C(=O)C=C(C)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]21
InChIInChI=1S/C19H22O6/c1-8(2)17(21)24-12-7-19(5,23)15-11(20)6-9(3)13(15)16-14(12)10(4)18(22)25-16/h6,12-16,23H,1,4,7H2,2-3,5H3/t12-,13+,14-,15-,16-,19-/m1/s1
InChIKeyDCIRUFYVMCAGPO-CBRVZPNPSA-N
XLogP1.49
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,4R,6R,6aR,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate?
The IUPAC name of [(3aR,4R,6R,6aR,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate (CID 10450312) is [(3aR,4R,6R,6aR,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(3aR,4R,6R,6aR,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(3aR,4R,6R,6aR,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@@H]1C[C@@](C)(O)[C@@H]2C(=O)C=C(C)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]21.
What is the InChIKey of [(3aR,4R,6R,6aR,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate?
The InChIKey is DCIRUFYVMCAGPO-CBRVZPNPSA-N. The full InChI is InChI=1S/C19H22O6/c1-8(2)17(21)24-12-7-19(5,23)15-11(20)6-9(3)13(15)16-14(12)10(4)18(22)25-16/h6,12-16,23H,1,4,7H2,2-3,5H3/t12-,13+,14-,15-,16-,19-/m1/s1.
What are the key properties of [(3aR,4R,6R,6aR,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate?
[(3aR,4R,6R,6aR,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate has a molecular weight of 346.38 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 10450312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).