[(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-4-butanoyloxy-6-ethoxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate

C26H40O9 — CID 11555050

IUPAC[(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-4-butanoyloxy-6-ethoxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1C[C@H]2[C@@H]([C@H]1C)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)CCC)C[C@]2(C)OCC
InChIInChI=1S/C26H40O9/c1-8-11-19(27)34-18-13-24(6,32-10-3)16-12-17(33-22(28)14(4)9-2)15(5)20(16)21-26(18,31)25(7,30)23(29)35-21/h9,15-18,20-21,30-31H,8,10-13H2,1-7H3/b14-9-/t15-,16-,17+,18-,20+,21-,24-,25+,26+/m0/s1
InChIKeyQZUAOFNFNALOAC-KQTWZZSISA-N
MW496.60 g/mol
LogP2.45
Rot. Bonds7

About [(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-4-butanoyloxy-6-ethoxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate

[(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-4-butanoyloxy-6-ethoxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate (PubChem CID 11555050) has the molecular formula C26H40O9 and a molecular weight of 496.60 g/mol. Its IUPAC name is [(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-4-butanoyloxy-6-ethoxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-4-butanoyloxy-6-ethoxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate
PubChem CID11555050
Molecular FormulaC26H40O9
Molecular Weight496.60 g/mol
Exact Mass496.27
IUPAC Name[(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-4-butanoyloxy-6-ethoxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1C[C@H]2[C@@H]([C@H]1C)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)CCC)C[C@]2(C)OCC
InChIInChI=1S/C26H40O9/c1-8-11-19(27)34-18-13-24(6,32-10-3)16-12-17(33-22(28)14(4)9-2)15(5)20(16)21-26(18,31)25(7,30)23(29)35-21/h9,15-18,20-21,30-31H,8,10-13H2,1-7H3/b14-9-/t15-,16-,17+,18-,20+,21-,24-,25+,26+/m0/s1
InChIKeyQZUAOFNFNALOAC-KQTWZZSISA-N
XLogP2.45
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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,6S,6aS,8R,9R,9aR,9bS)-4-butanoyloxy-6-ethoxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-4-butanoyloxy-6-ethoxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-4-butanoyloxy-6-ethoxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate (CID 11555050) is [(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-4-butanoyloxy-6-ethoxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-4-butanoyloxy-6-ethoxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-4-butanoyloxy-6-ethoxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H]1C[C@H]2[C@@H]([C@H]1C)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)CCC)C[C@]2(C)OCC.
What is the InChIKey of [(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-4-butanoyloxy-6-ethoxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is QZUAOFNFNALOAC-KQTWZZSISA-N. The full InChI is InChI=1S/C26H40O9/c1-8-11-19(27)34-18-13-24(6,32-10-3)16-12-17(33-22(28)14(4)9-2)15(5)20(16)21-26(18,31)25(7,30)23(29)35-21/h9,15-18,20-21,30-31H,8,10-13H2,1-7H3/b14-9-/t15-,16-,17+,18-,20+,21-,24-,25+,26+/m0/s1.
What are the key properties of [(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-4-butanoyloxy-6-ethoxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate?
[(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-4-butanoyloxy-6-ethoxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 496.60 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-4-butanoyloxy-6-ethoxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 11555050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).