[(3aR,4S,6S,6aS,9aS,9bS)-3-acetyloxy-6-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate

C22H30O7 — CID 6442615

IUPAC[(3aR,4S,6S,6aS,9aS,9bS)-3-acetyloxy-6-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1C[C@](C)(O)[C@H]2CC=C(C)[C@H]2[C@@H]2OC(=O)C(C)(OC(C)=O)[C@@H]21
InChIInChI=1S/C22H30O7/c1-7-11(2)19(24)27-15-10-21(5,26)14-9-8-12(3)16(14)18-17(15)22(6,20(25)28-18)29-13(4)23/h7-8,14-18,26H,9-10H2,1-6H3/b11-7-/t14-,15-,16+,17+,18-,21-,22?/m0/s1
InChIKeyLCVDISRHEKGNOL-XSJASKDSSA-N
MW406.48 g/mol
LogP2.46
Rot. Bonds3

About [(3aR,4S,6S,6aS,9aS,9bS)-3-acetyloxy-6-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate

[(3aR,4S,6S,6aS,9aS,9bS)-3-acetyloxy-6-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate (PubChem CID 6442615) has the molecular formula C22H30O7 and a molecular weight of 406.48 g/mol. Its IUPAC name is [(3aR,4S,6S,6aS,9aS,9bS)-3-acetyloxy-6-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3aR,4S,6S,6aS,9aS,9bS)-3-acetyloxy-6-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID6442615
Molecular FormulaC22H30O7
Molecular Weight406.48 g/mol
Exact Mass406.20
IUPAC Name[(3aR,4S,6S,6aS,9aS,9bS)-3-acetyloxy-6-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1C[C@](C)(O)[C@H]2CC=C(C)[C@H]2[C@@H]2OC(=O)C(C)(OC(C)=O)[C@@H]21
InChIInChI=1S/C22H30O7/c1-7-11(2)19(24)27-15-10-21(5,26)14-9-8-12(3)16(14)18-17(15)22(6,20(25)28-18)29-13(4)23/h7-8,14-18,26H,9-10H2,1-6H3/b11-7-/t14-,15-,16+,17+,18-,21-,22?/m0/s1
InChIKeyLCVDISRHEKGNOL-XSJASKDSSA-N
XLogP2.46
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3aR,4S,6S,6aS,9aS,9bS)-3-acetyloxy-6-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-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

[(3S,3aR,4S,6S,6aS,9aS,9bS)-6-hydroxy-3,6,9-trimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 5281468
[(3S,3aR,4S,6S,6aS,9aS,9bS)-6-acetyloxy-3,6,9-trimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162923195
[(3S,3aR,4S,6S,6aS,9S,9aR,9bS)-3,6-diacetyloxy-9-hydroxy-3,6,9-trimethyl-2-oxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 163190906
[(3S,3aR,4S,6R,7R,7aS)-3-acetyloxy-6-ethenyl-3,6-dimethyl-2-oxo-7-prop-1-en-2-yl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 101297663
[(3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 11893292
[(3S,3aR,4S,6S,6aR,7R,9aS,9bS)-3,6-diacetyloxy-3,6,9-trimethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R)-2-methylbutanoate
CID 162913147
[(3S,3aR,4S,9aR,9bR)-3,6,9-trimethyl-3-[(E)-2-methylbut-2-enoyl]oxy-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 40854301
[(3S,3aS,4S,9aR,9bS)-3,6,9-trimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162872793
[(3S,3aR,4S,5aS,6S,9R,9aR,9bS)-4-acetyloxy-6,9-dihydroxy-3,5a,9-trimethyl-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl] 2-methylbut-2-enoate
CID 162856062
[(3S,3aR,4S,9aR,9bS)-3,6,9-trimethyl-3-(3-methylbut-2-enoyloxy)-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 163045970
[(1'R,2'R,3R,6R,6'R,9'S,9bR)-2',6-dihydroxy-2',6,9,11'-tetramethyl-2,7'-dioxo-6'-(piperidin-1-ylmethyl)spiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] acetate
CID 18397976
[(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

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6S,6aS,9aS,9bS)-3-acetyloxy-6-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(3aR,4S,6S,6aS,9aS,9bS)-3-acetyloxy-6-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate (CID 6442615) is [(3aR,4S,6S,6aS,9aS,9bS)-3-acetyloxy-6-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(3aR,4S,6S,6aS,9aS,9bS)-3-acetyloxy-6-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(3aR,4S,6S,6aS,9aS,9bS)-3-acetyloxy-6-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@H]1C[C@](C)(O)[C@H]2CC=C(C)[C@H]2[C@@H]2OC(=O)C(C)(OC(C)=O)[C@@H]21.
What is the InChIKey of [(3aR,4S,6S,6aS,9aS,9bS)-3-acetyloxy-6-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is LCVDISRHEKGNOL-XSJASKDSSA-N. The full InChI is InChI=1S/C22H30O7/c1-7-11(2)19(24)27-15-10-21(5,26)14-9-8-12(3)16(14)18-17(15)22(6,20(25)28-18)29-13(4)23/h7-8,14-18,26H,9-10H2,1-6H3/b11-7-/t14-,15-,16+,17+,18-,21-,22?/m0/s1.
What are the key properties of [(3aR,4S,6S,6aS,9aS,9bS)-3-acetyloxy-6-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate?
[(3aR,4S,6S,6aS,9aS,9bS)-3-acetyloxy-6-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 406.48 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6S,6aS,9aS,9bS)-3-acetyloxy-6-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 6442615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).