[(1S,3aR,5R,5aS,7S,9S,9aR)-9-acetyloxy-5,8,8a-trihydroxy-1,5,8-trimethyl-2-oxo-1,3a,4,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate

C19H28O9 — CID 23256404

IUPAC[(1S,3aR,5R,5aS,7S,9S,9aR)-9-acetyloxy-5,8,8a-trihydroxy-1,5,8-trimethyl-2-oxo-1,3a,4,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]2C(O)([C@@H](OC(C)=O)[C@@H]3[C@H](C)C(=O)O[C@@H]3C[C@@]2(C)O)C1(C)O
InChIInChI=1S/C19H28O9/c1-8-14-11(28-16(8)22)7-17(4,23)12-6-13(26-9(2)20)18(5,24)19(12,25)15(14)27-10(3)21/h8,11-15,23-25H,6-7H2,1-5H3/t8-,11+,12-,13-,14+,15-,17+,18?,19?/m0/s1
InChIKeyIGZFDDWTAAZKKR-JEGUDAGUSA-N
MW400.42 g/mol
LogP-0.32
Rot. Bonds2

About [(1S,3aR,5R,5aS,7S,9S,9aR)-9-acetyloxy-5,8,8a-trihydroxy-1,5,8-trimethyl-2-oxo-1,3a,4,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate

[(1S,3aR,5R,5aS,7S,9S,9aR)-9-acetyloxy-5,8,8a-trihydroxy-1,5,8-trimethyl-2-oxo-1,3a,4,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate (PubChem CID 23256404) has the molecular formula C19H28O9 and a molecular weight of 400.42 g/mol. Its IUPAC name is [(1S,3aR,5R,5aS,7S,9S,9aR)-9-acetyloxy-5,8,8a-trihydroxy-1,5,8-trimethyl-2-oxo-1,3a,4,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate.

Molecular Properties

Compound Name[(1S,3aR,5R,5aS,7S,9S,9aR)-9-acetyloxy-5,8,8a-trihydroxy-1,5,8-trimethyl-2-oxo-1,3a,4,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate
PubChem CID23256404
Molecular FormulaC19H28O9
Molecular Weight400.42 g/mol
Exact Mass400.17
IUPAC Name[(1S,3aR,5R,5aS,7S,9S,9aR)-9-acetyloxy-5,8,8a-trihydroxy-1,5,8-trimethyl-2-oxo-1,3a,4,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]2C(O)([C@@H](OC(C)=O)[C@@H]3[C@H](C)C(=O)O[C@@H]3C[C@@]2(C)O)C1(C)O
InChIInChI=1S/C19H28O9/c1-8-14-11(28-16(8)22)7-17(4,23)12-6-13(26-9(2)20)18(5,24)19(12,25)15(14)27-10(3)21/h8,11-15,23-25H,6-7H2,1-5H3/t8-,11+,12-,13-,14+,15-,17+,18?,19?/m0/s1
InChIKeyIGZFDDWTAAZKKR-JEGUDAGUSA-N
XLogP-0.32
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,3aR,5R,5aS,7S,9S,9aR)-9-acetyloxy-5,8,8a-trihydroxy-1,5,8-trimethyl-2-oxo-1,3a,4,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate with MolForge

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Related Compounds

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[(1S,3aR,5R,5aS,6S,8R,8aS,9S,9aS)-8,9-dihydroxy-1,5,8a-trimethyl-2-oxo-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-6-yl] acetate
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Frequently Asked Questions

What is the IUPAC name of [(1S,3aR,5R,5aS,7S,9S,9aR)-9-acetyloxy-5,8,8a-trihydroxy-1,5,8-trimethyl-2-oxo-1,3a,4,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate?
The IUPAC name of [(1S,3aR,5R,5aS,7S,9S,9aR)-9-acetyloxy-5,8,8a-trihydroxy-1,5,8-trimethyl-2-oxo-1,3a,4,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate (CID 23256404) is [(1S,3aR,5R,5aS,7S,9S,9aR)-9-acetyloxy-5,8,8a-trihydroxy-1,5,8-trimethyl-2-oxo-1,3a,4,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate.
What is the SMILES notation for [(1S,3aR,5R,5aS,7S,9S,9aR)-9-acetyloxy-5,8,8a-trihydroxy-1,5,8-trimethyl-2-oxo-1,3a,4,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate?
The canonical SMILES for [(1S,3aR,5R,5aS,7S,9S,9aR)-9-acetyloxy-5,8,8a-trihydroxy-1,5,8-trimethyl-2-oxo-1,3a,4,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate is CC(=O)O[C@H]1C[C@@H]2C(O)([C@@H](OC(C)=O)[C@@H]3[C@H](C)C(=O)O[C@@H]3C[C@@]2(C)O)C1(C)O.
What is the InChIKey of [(1S,3aR,5R,5aS,7S,9S,9aR)-9-acetyloxy-5,8,8a-trihydroxy-1,5,8-trimethyl-2-oxo-1,3a,4,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate?
The InChIKey is IGZFDDWTAAZKKR-JEGUDAGUSA-N. The full InChI is InChI=1S/C19H28O9/c1-8-14-11(28-16(8)22)7-17(4,23)12-6-13(26-9(2)20)18(5,24)19(12,25)15(14)27-10(3)21/h8,11-15,23-25H,6-7H2,1-5H3/t8-,11+,12-,13-,14+,15-,17+,18?,19?/m0/s1.
What are the key properties of [(1S,3aR,5R,5aS,7S,9S,9aR)-9-acetyloxy-5,8,8a-trihydroxy-1,5,8-trimethyl-2-oxo-1,3a,4,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate?
[(1S,3aR,5R,5aS,7S,9S,9aR)-9-acetyloxy-5,8,8a-trihydroxy-1,5,8-trimethyl-2-oxo-1,3a,4,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate has a molecular weight of 400.42 g/mol, XLogP of -0.32, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aR,5R,5aS,7S,9S,9aR)-9-acetyloxy-5,8,8a-trihydroxy-1,5,8-trimethyl-2-oxo-1,3a,4,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate is sourced from PubChem (CID 23256404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).