[(3R,3aS,4R,6R,8S,9bR)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (E)-2-methylbut-2-enoate

C26H36O10 — CID 23955811

IUPAC[(3R,3aS,4R,6R,8S,9bR)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H]1CC2C(=C1C)[C@H]1OC(=O)[C@](C)(O)[C@]1(O)[C@H](OC(=O)CCC)C[C@@]2(C)OC(C)=O
InChIInChI=1S/C26H36O10/c1-8-10-19(28)34-18-12-24(6,36-15(5)27)16-11-17(33-22(29)13(3)9-2)14(4)20(16)21-26(18,32)25(7,31)23(30)35-21/h9,16-18,21,31-32H,8,10-12H2,1-7H3/b13-9+/t16?,17-,18+,21+,24+,25-,26-/m0/s1
InChIKeyWEJWYRUDUWBNIB-AYSRZSOGSA-N
MW508.56 g/mol
LogP2.05
Rot. Bonds6

About [(3R,3aS,4R,6R,8S,9bR)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (E)-2-methylbut-2-enoate

[(3R,3aS,4R,6R,8S,9bR)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (E)-2-methylbut-2-enoate (PubChem CID 23955811) has the molecular formula C26H36O10 and a molecular weight of 508.56 g/mol. Its IUPAC name is [(3R,3aS,4R,6R,8S,9bR)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3R,3aS,4R,6R,8S,9bR)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (E)-2-methylbut-2-enoate
PubChem CID23955811
Molecular FormulaC26H36O10
Molecular Weight508.56 g/mol
Exact Mass508.23
IUPAC Name[(3R,3aS,4R,6R,8S,9bR)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H]1CC2C(=C1C)[C@H]1OC(=O)[C@](C)(O)[C@]1(O)[C@H](OC(=O)CCC)C[C@@]2(C)OC(C)=O
InChIInChI=1S/C26H36O10/c1-8-10-19(28)34-18-12-24(6,36-15(5)27)16-11-17(33-22(29)13(3)9-2)14(4)20(16)21-26(18,32)25(7,31)23(30)35-21/h9,16-18,21,31-32H,8,10-12H2,1-7H3/b13-9+/t16?,17-,18+,21+,24+,25-,26-/m0/s1
InChIKeyWEJWYRUDUWBNIB-AYSRZSOGSA-N
XLogP2.05
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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,3aS,4R,6R,8S,9bR)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (E)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,4R,6R,8S,9bR)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(3R,3aS,4R,6R,8S,9bR)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (E)-2-methylbut-2-enoate (CID 23955811) is [(3R,3aS,4R,6R,8S,9bR)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(3R,3aS,4R,6R,8S,9bR)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(3R,3aS,4R,6R,8S,9bR)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@H]1CC2C(=C1C)[C@H]1OC(=O)[C@](C)(O)[C@]1(O)[C@H](OC(=O)CCC)C[C@@]2(C)OC(C)=O.
What is the InChIKey of [(3R,3aS,4R,6R,8S,9bR)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (E)-2-methylbut-2-enoate?
The InChIKey is WEJWYRUDUWBNIB-AYSRZSOGSA-N. The full InChI is InChI=1S/C26H36O10/c1-8-10-19(28)34-18-12-24(6,36-15(5)27)16-11-17(33-22(29)13(3)9-2)14(4)20(16)21-26(18,32)25(7,31)23(30)35-21/h9,16-18,21,31-32H,8,10-12H2,1-7H3/b13-9+/t16?,17-,18+,21+,24+,25-,26-/m0/s1.
What are the key properties of [(3R,3aS,4R,6R,8S,9bR)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (E)-2-methylbut-2-enoate?
[(3R,3aS,4R,6R,8S,9bR)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (E)-2-methylbut-2-enoate has a molecular weight of 508.56 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,4R,6R,8S,9bR)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 23955811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).