[(3aR,4R,5R,9aS,9bR)-4-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate

C20H22O6 — CID 38357118

IUPAC[(3aR,4R,5R,9aS,9bR)-4-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@@H]2[C@H]3C(C)=CC(=O)C3=C(C)[C@@H](OC(=O)/C(C)=C\C)[C@H](O)[C@@H]12
InChIInChI=1S/C20H22O6/c1-6-8(2)19(23)25-17-10(4)14-12(21)7-9(3)13(14)18-15(16(17)22)11(5)20(24)26-18/h6-7,13,15-18,22H,5H2,1-4H3/b8-6-/t13-,15+,16+,17+,18+/m0/s1
InChIKeyPHMGTWLYHMQYHV-KCUVMBNASA-N
MW358.39 g/mol
LogP1.80
Rot. Bonds2

About [(3aR,4R,5R,9aS,9bR)-4-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate

[(3aR,4R,5R,9aS,9bR)-4-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate (PubChem CID 38357118) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is [(3aR,4R,5R,9aS,9bR)-4-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3aR,4R,5R,9aS,9bR)-4-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate
PubChem CID38357118
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name[(3aR,4R,5R,9aS,9bR)-4-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@@H]2[C@H]3C(C)=CC(=O)C3=C(C)[C@@H](OC(=O)/C(C)=C\C)[C@H](O)[C@@H]12
InChIInChI=1S/C20H22O6/c1-6-8(2)19(23)25-17-10(4)14-12(21)7-9(3)13(14)18-15(16(17)22)11(5)20(24)26-18/h6-7,13,15-18,22H,5H2,1-4H3/b8-6-/t13-,15+,16+,17+,18+/m0/s1
InChIKeyPHMGTWLYHMQYHV-KCUVMBNASA-N
XLogP1.80
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,4R,5R,9aS,9bR)-4-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5R,9aS,9bR)-4-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(3aR,4R,5R,9aS,9bR)-4-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate (CID 38357118) is [(3aR,4R,5R,9aS,9bR)-4-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(3aR,4R,5R,9aS,9bR)-4-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(3aR,4R,5R,9aS,9bR)-4-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate is C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC(=O)C3=C(C)[C@@H](OC(=O)/C(C)=C\C)[C@H](O)[C@@H]12.
What is the InChIKey of [(3aR,4R,5R,9aS,9bR)-4-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is PHMGTWLYHMQYHV-KCUVMBNASA-N. The full InChI is InChI=1S/C20H22O6/c1-6-8(2)19(23)25-17-10(4)14-12(21)7-9(3)13(14)18-15(16(17)22)11(5)20(24)26-18/h6-7,13,15-18,22H,5H2,1-4H3/b8-6-/t13-,15+,16+,17+,18+/m0/s1.
What are the key properties of [(3aR,4R,5R,9aS,9bR)-4-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate?
[(3aR,4R,5R,9aS,9bR)-4-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 358.39 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5R,9aS,9bR)-4-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 38357118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).