[(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

C25H30O7 — CID 163045970

IUPAC[(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
SMILESC/C=C(\C)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(OC(=O)C=C(C)C)[C@@H]21
InChIInChI=1S/C25H30O7/c1-8-13(4)23(28)30-17-11-15(6)19-16(26)10-14(5)20(19)22-21(17)25(7,24(29)31-22)32-18(27)9-12(2)3/h8-10,17,20-22H,11H2,1-7H3/b13-8+/t17-,20+,21+,22-,25-/m0/s1
InChIKeySDQGXNQDYJJFFE-VOPGXNNHSA-N
MW442.51 g/mol
LogP3.54
Rot. Bonds4

About [(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

[(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 (PubChem CID 163045970) has the molecular formula C25H30O7 and a molecular weight of 442.51 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163045970
Molecular FormulaC25H30O7
Molecular Weight442.51 g/mol
Exact Mass442.20
IUPAC Name[(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
SMILESC/C=C(\C)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(OC(=O)C=C(C)C)[C@@H]21
InChIInChI=1S/C25H30O7/c1-8-13(4)23(28)30-17-11-15(6)19-16(26)10-14(5)20(19)22-21(17)25(7,24(29)31-22)32-18(27)9-12(2)3/h8-10,17,20-22H,11H2,1-7H3/b13-8+/t17-,20+,21+,22-,25-/m0/s1
InChIKeySDQGXNQDYJJFFE-VOPGXNNHSA-N
XLogP3.54
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 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,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,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,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylbut-2-enoate
CID 162919947
[(2'R,3aR,4S,5'S,9'S,9aS,9bR,10'S,11'R)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] (Z)-2-methylbut-2-enoate
CID 10054111
[(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
[(1'S,2'R,3R,3aR,4S,5'S,9'S,9aR,9bR,10'R,11'S)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] 3-methylbut-2-enoate
CID 163053292
[(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
[(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
[(3R,3aR,4R,9aS,9bR)-6-(hydroxymethyl)-3,9-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylbut-2-enoate
CID 162975309
[(3aR,4S,9aS,9bR)-6-(hydroxymethyl)-9-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162992812
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C/C=C(\C)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(OC(=O)C=C(C)C)[C@@H]21.
What is the InChIKey of [(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?
The InChIKey is SDQGXNQDYJJFFE-VOPGXNNHSA-N. The full InChI is InChI=1S/C25H30O7/c1-8-13(4)23(28)30-17-11-15(6)19-16(26)10-14(5)20(19)22-21(17)25(7,24(29)31-22)32-18(27)9-12(2)3/h8-10,17,20-22H,11H2,1-7H3/b13-8+/t17-,20+,21+,22-,25-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 442.51 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163045970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).