[(3R,3aR,4S,6S,6aR,7R,9aS,9bS)-4-acetyloxy-3,6,9-trimethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-7-yl] (Z)-2-methylbut-2-enoate

C27H36O8 — CID 71566762

IUPAC[(3R,3aR,4S,6S,6aR,7R,9aS,9bS)-4-acetyloxy-3,6,9-trimethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-7-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1C=C(C)[C@H]2[C@@H]3OC(=O)[C@H](C)[C@@H]3[C@@H](OC(C)=O)C[C@](C)(OC(=O)/C(C)=C\C)[C@H]21
InChIInChI=1S/C27H36O8/c1-9-13(3)24(29)33-18-11-15(5)20-22(18)27(8,35-25(30)14(4)10-2)12-19(32-17(7)28)21-16(6)26(31)34-23(20)21/h9-11,16,18-23H,12H2,1-8H3/b13-9-,14-10-/t16-,18-,19+,20-,21-,22+,23+,27+/m1/s1
InChIKeyCIGVAAVYJJZUMZ-LMDAJSLJSA-N
MW488.58 g/mol
LogP3.84
Rot. Bonds5

About [(3R,3aR,4S,6S,6aR,7R,9aS,9bS)-4-acetyloxy-3,6,9-trimethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-7-yl] (Z)-2-methylbut-2-enoate

[(3R,3aR,4S,6S,6aR,7R,9aS,9bS)-4-acetyloxy-3,6,9-trimethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-7-yl] (Z)-2-methylbut-2-enoate (PubChem CID 71566762) has the molecular formula C27H36O8 and a molecular weight of 488.58 g/mol. Its IUPAC name is [(3R,3aR,4S,6S,6aR,7R,9aS,9bS)-4-acetyloxy-3,6,9-trimethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-7-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3R,3aR,4S,6S,6aR,7R,9aS,9bS)-4-acetyloxy-3,6,9-trimethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-7-yl] (Z)-2-methylbut-2-enoate
PubChem CID71566762
Molecular FormulaC27H36O8
Molecular Weight488.58 g/mol
Exact Mass488.24
IUPAC Name[(3R,3aR,4S,6S,6aR,7R,9aS,9bS)-4-acetyloxy-3,6,9-trimethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-7-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1C=C(C)[C@H]2[C@@H]3OC(=O)[C@H](C)[C@@H]3[C@@H](OC(C)=O)C[C@](C)(OC(=O)/C(C)=C\C)[C@H]21
InChIInChI=1S/C27H36O8/c1-9-13(3)24(29)33-18-11-15(5)20-22(18)27(8,35-25(30)14(4)10-2)12-19(32-17(7)28)21-16(6)26(31)34-23(20)21/h9-11,16,18-23H,12H2,1-8H3/b13-9-,14-10-/t16-,18-,19+,20-,21-,22+,23+,27+/m1/s1
InChIKeyCIGVAAVYJJZUMZ-LMDAJSLJSA-N
XLogP3.84
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [(3R,3aR,4S,6S,6aR,7R,9aS,9bS)-4-acetyloxy-3,6,9-trimethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-7-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

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,4S,6S,6aR,7R,9aS,9bS)-4-acetyloxy-3,6,9-trimethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-7-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(3R,3aR,4S,6S,6aR,7R,9aS,9bS)-4-acetyloxy-3,6,9-trimethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-7-yl] (Z)-2-methylbut-2-enoate (CID 71566762) is [(3R,3aR,4S,6S,6aR,7R,9aS,9bS)-4-acetyloxy-3,6,9-trimethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-7-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(3R,3aR,4S,6S,6aR,7R,9aS,9bS)-4-acetyloxy-3,6,9-trimethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-7-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(3R,3aR,4S,6S,6aR,7R,9aS,9bS)-4-acetyloxy-3,6,9-trimethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-7-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H]1C=C(C)[C@H]2[C@@H]3OC(=O)[C@H](C)[C@@H]3[C@@H](OC(C)=O)C[C@](C)(OC(=O)/C(C)=C\C)[C@H]21.
What is the InChIKey of [(3R,3aR,4S,6S,6aR,7R,9aS,9bS)-4-acetyloxy-3,6,9-trimethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-7-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is CIGVAAVYJJZUMZ-LMDAJSLJSA-N. The full InChI is InChI=1S/C27H36O8/c1-9-13(3)24(29)33-18-11-15(5)20-22(18)27(8,35-25(30)14(4)10-2)12-19(32-17(7)28)21-16(6)26(31)34-23(20)21/h9-11,16,18-23H,12H2,1-8H3/b13-9-,14-10-/t16-,18-,19+,20-,21-,22+,23+,27+/m1/s1.
What are the key properties of [(3R,3aR,4S,6S,6aR,7R,9aS,9bS)-4-acetyloxy-3,6,9-trimethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-7-yl] (Z)-2-methylbut-2-enoate?
[(3R,3aR,4S,6S,6aR,7R,9aS,9bS)-4-acetyloxy-3,6,9-trimethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-7-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 488.58 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,4S,6S,6aR,7R,9aS,9bS)-4-acetyloxy-3,6,9-trimethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-7-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 71566762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).