[(3aS,4S,5R,6aR,9aR,9bR)-5-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate

C20H24O5 — CID 162949595

IUPAC[(3aS,4S,5R,6aR,9aR,9bR)-5-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C/C)[C@H](O)C(=C)[C@@H]1CC=C(C)[C@H]21
InChIInChI=1S/C20H24O5/c1-6-9(2)19(22)25-18-15-12(5)20(23)24-17(15)14-10(3)7-8-13(14)11(4)16(18)21/h6-7,13-18,21H,4-5,8H2,1-3H3/b9-6+/t13-,14-,15-,16+,17+,18-/m0/s1
InChIKeyMXNYEYDKNYIYGB-VXWYHLEQSA-N
MW344.41 g/mol
LogP2.48
Rot. Bonds2

About [(3aS,4S,5R,6aR,9aR,9bR)-5-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate

[(3aS,4S,5R,6aR,9aR,9bR)-5-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate (PubChem CID 162949595) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is [(3aS,4S,5R,6aR,9aR,9bR)-5-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3aS,4S,5R,6aR,9aR,9bR)-5-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
PubChem CID162949595
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name[(3aS,4S,5R,6aR,9aR,9bR)-5-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C/C)[C@H](O)C(=C)[C@@H]1CC=C(C)[C@H]21
InChIInChI=1S/C20H24O5/c1-6-9(2)19(22)25-18-15-12(5)20(23)24-17(15)14-10(3)7-8-13(14)11(4)16(18)21/h6-7,13-18,21H,4-5,8H2,1-3H3/b9-6+/t13-,14-,15-,16+,17+,18-/m0/s1
InChIKeyMXNYEYDKNYIYGB-VXWYHLEQSA-N
XLogP2.48
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aS,4S,5R,6aR,9aR,9bR)-5-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(5R,6S,7S,11R,12S)-13-methyl-8-methylidene-3,9-dioxo-4,10-dioxatetracyclo[10.3.0.02,5.07,11]pentadeca-1,13-dien-6-yl] (E)-2-methylbut-2-enoate
CID 162887837
[(3aR,4R,4aS,8R,8aR,9aS)-8-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate
CID 162963921
[(3aS,4S,5R,6E,10E,11aS)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162958475
[(3aR,4R,5R,6S,6aR,9aR,9bR)-5,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate
CID 162947221
[(3aS,4R,5R,6S,6aS,9aR,9bR)-5,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate
CID 162947220
(11-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl) 2-methylbut-2-enoate
CID 3483303
methyl 11-hydroperoxy-5-hydroxy-4-(2-methylbut-2-enoyloxy)-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate
CID 163036733
(9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) 2,4-dihydroxybut-2-enoate
CID 162845319
[(6S,9bR)-5,7-diacetyloxy-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 146029976
[(6S,7R,9bR)-5,7-diacetyloxy-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 11969994
[(3aR,4R,6aR,9aR,9bR)-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-[[(E)-4-hydroxy-2-methylbut-2-enoyl]oxymethyl]but-2-enoate
CID 14543611
[(3aR,4R,6S,6aS,7R,9aR,9bR)-7-hydroxy-9-methyl-3-methylidene-2-oxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-4-yl] (Z)-2-methylbut-2-enoate
CID 162907835

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,5R,6aR,9aR,9bR)-5-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(3aS,4S,5R,6aR,9aR,9bR)-5-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate (CID 162949595) is [(3aS,4S,5R,6aR,9aR,9bR)-5-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(3aS,4S,5R,6aR,9aR,9bR)-5-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(3aS,4S,5R,6aR,9aR,9bR)-5-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate is C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C/C)[C@H](O)C(=C)[C@@H]1CC=C(C)[C@H]21.
What is the InChIKey of [(3aS,4S,5R,6aR,9aR,9bR)-5-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate?
The InChIKey is MXNYEYDKNYIYGB-VXWYHLEQSA-N. The full InChI is InChI=1S/C20H24O5/c1-6-9(2)19(22)25-18-15-12(5)20(23)24-17(15)14-10(3)7-8-13(14)11(4)16(18)21/h6-7,13-18,21H,4-5,8H2,1-3H3/b9-6+/t13-,14-,15-,16+,17+,18-/m0/s1.
What are the key properties of [(3aS,4S,5R,6aR,9aR,9bR)-5-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate?
[(3aS,4S,5R,6aR,9aR,9bR)-5-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate has a molecular weight of 344.41 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,5R,6aR,9aR,9bR)-5-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 162949595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).