[(4S,8R)-6-acetyloxy-4-butanoyloxy-3a-hydroxy-3,9-dimethyl-2-oxo-3,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate

C25H34O9 — CID 144982958

IUPAC[(4S,8R)-6-acetyloxy-4-butanoyloxy-3a-hydroxy-3,9-dimethyl-2-oxo-3,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1CC2C(=C1C)C1OC(=O)C(C)C1(O)[C@@H](OC(=O)CCC)CC2OC(C)=O
InChIInChI=1S/C25H34O9/c1-7-9-20(27)33-19-11-18(31-15(6)26)16-10-17(32-23(28)12(3)8-2)13(4)21(16)22-25(19,30)14(5)24(29)34-22/h8,14,16-19,22,30H,7,9-11H2,1-6H3/b12-8-/t14?,16?,17-,18?,19+,22?,25?/m1/s1
InChIKeyOCABDUZUSPWQAE-AQSRKCOBSA-N
MW478.54 g/mol
LogP2.54
Rot. Bonds6

About [(4S,8R)-6-acetyloxy-4-butanoyloxy-3a-hydroxy-3,9-dimethyl-2-oxo-3,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate

[(4S,8R)-6-acetyloxy-4-butanoyloxy-3a-hydroxy-3,9-dimethyl-2-oxo-3,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate (PubChem CID 144982958) has the molecular formula C25H34O9 and a molecular weight of 478.54 g/mol. Its IUPAC name is [(4S,8R)-6-acetyloxy-4-butanoyloxy-3a-hydroxy-3,9-dimethyl-2-oxo-3,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(4S,8R)-6-acetyloxy-4-butanoyloxy-3a-hydroxy-3,9-dimethyl-2-oxo-3,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate
PubChem CID144982958
Molecular FormulaC25H34O9
Molecular Weight478.54 g/mol
Exact Mass478.22
IUPAC Name[(4S,8R)-6-acetyloxy-4-butanoyloxy-3a-hydroxy-3,9-dimethyl-2-oxo-3,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1CC2C(=C1C)C1OC(=O)C(C)C1(O)[C@@H](OC(=O)CCC)CC2OC(C)=O
InChIInChI=1S/C25H34O9/c1-7-9-20(27)33-19-11-18(31-15(6)26)16-10-17(32-23(28)12(3)8-2)13(4)21(16)22-25(19,30)14(5)24(29)34-22/h8,14,16-19,22,30H,7,9-11H2,1-6H3/b12-8-/t14?,16?,17-,18?,19+,22?,25?/m1/s1
InChIKeyOCABDUZUSPWQAE-AQSRKCOBSA-N
XLogP2.54
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of [(4S,8R)-6-acetyloxy-4-butanoyloxy-3a-hydroxy-3,9-dimethyl-2-oxo-3,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(4S,8R)-6-acetyloxy-4-butanoyloxy-3a-hydroxy-3,9-dimethyl-2-oxo-3,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate (CID 144982958) is [(4S,8R)-6-acetyloxy-4-butanoyloxy-3a-hydroxy-3,9-dimethyl-2-oxo-3,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(4S,8R)-6-acetyloxy-4-butanoyloxy-3a-hydroxy-3,9-dimethyl-2-oxo-3,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(4S,8R)-6-acetyloxy-4-butanoyloxy-3a-hydroxy-3,9-dimethyl-2-oxo-3,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H]1CC2C(=C1C)C1OC(=O)C(C)C1(O)[C@@H](OC(=O)CCC)CC2OC(C)=O.
What is the InChIKey of [(4S,8R)-6-acetyloxy-4-butanoyloxy-3a-hydroxy-3,9-dimethyl-2-oxo-3,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is OCABDUZUSPWQAE-AQSRKCOBSA-N. The full InChI is InChI=1S/C25H34O9/c1-7-9-20(27)33-19-11-18(31-15(6)26)16-10-17(32-23(28)12(3)8-2)13(4)21(16)22-25(19,30)14(5)24(29)34-22/h8,14,16-19,22,30H,7,9-11H2,1-6H3/b12-8-/t14?,16?,17-,18?,19+,22?,25?/m1/s1.
What are the key properties of [(4S,8R)-6-acetyloxy-4-butanoyloxy-3a-hydroxy-3,9-dimethyl-2-oxo-3,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate?
[(4S,8R)-6-acetyloxy-4-butanoyloxy-3a-hydroxy-3,9-dimethyl-2-oxo-3,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 478.54 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,8R)-6-acetyloxy-4-butanoyloxy-3a-hydroxy-3,9-dimethyl-2-oxo-3,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 144982958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).