[(3S,3aR,4R,6R,6aR,8S,9S,9aS,9bS)-8-acetyloxy-6a-fluoro-6,9-dihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate

C21H31FO8 — CID 23256397

IUPAC[(3S,3aR,4R,6R,6aR,8S,9S,9aS,9bS)-8-acetyloxy-6a-fluoro-6,9-dihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate
SMILESCC(=O)O[C@H]1C[C@@]2(F)[C@@H]([C@H]3OC(=O)[C@@H](C)[C@@H]3[C@H](OC(=O)C(C)C)C[C@@]2(C)O)[C@]1(C)O
InChIInChI=1S/C21H31FO8/c1-9(2)17(24)29-12-7-19(5,26)21(22)8-13(28-11(4)23)20(6,27)16(21)15-14(12)10(3)18(25)30-15/h9-10,12-16,26-27H,7-8H2,1-6H3/t10-,12+,13-,14+,15-,16-,19+,20+,21+/m0/s1
InChIKeyCMBYQZGDAAWLPF-DYIYFCDGSA-N
MW430.47 g/mol
LogP1.30
Rot. Bonds3

About [(3S,3aR,4R,6R,6aR,8S,9S,9aS,9bS)-8-acetyloxy-6a-fluoro-6,9-dihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate

[(3S,3aR,4R,6R,6aR,8S,9S,9aS,9bS)-8-acetyloxy-6a-fluoro-6,9-dihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate (PubChem CID 23256397) has the molecular formula C21H31FO8 and a molecular weight of 430.47 g/mol. Its IUPAC name is [(3S,3aR,4R,6R,6aR,8S,9S,9aS,9bS)-8-acetyloxy-6a-fluoro-6,9-dihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3S,3aR,4R,6R,6aR,8S,9S,9aS,9bS)-8-acetyloxy-6a-fluoro-6,9-dihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate
PubChem CID23256397
Molecular FormulaC21H31FO8
Molecular Weight430.47 g/mol
Exact Mass430.20
IUPAC Name[(3S,3aR,4R,6R,6aR,8S,9S,9aS,9bS)-8-acetyloxy-6a-fluoro-6,9-dihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate
SMILESCC(=O)O[C@H]1C[C@@]2(F)[C@@H]([C@H]3OC(=O)[C@@H](C)[C@@H]3[C@H](OC(=O)C(C)C)C[C@@]2(C)O)[C@]1(C)O
InChIInChI=1S/C21H31FO8/c1-9(2)17(24)29-12-7-19(5,26)21(22)8-13(28-11(4)23)20(6,27)16(21)15-14(12)10(3)18(25)30-15/h9-10,12-16,26-27H,7-8H2,1-6H3/t10-,12+,13-,14+,15-,16-,19+,20+,21+/m0/s1
InChIKeyCMBYQZGDAAWLPF-DYIYFCDGSA-N
XLogP1.30
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,4R,6R,6aR,8S,9S,9aS,9bS)-8-acetyloxy-6a-fluoro-6,9-dihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate?
The IUPAC name of [(3S,3aR,4R,6R,6aR,8S,9S,9aS,9bS)-8-acetyloxy-6a-fluoro-6,9-dihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate (CID 23256397) is [(3S,3aR,4R,6R,6aR,8S,9S,9aS,9bS)-8-acetyloxy-6a-fluoro-6,9-dihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate.
What is the SMILES notation for [(3S,3aR,4R,6R,6aR,8S,9S,9aS,9bS)-8-acetyloxy-6a-fluoro-6,9-dihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate?
The canonical SMILES for [(3S,3aR,4R,6R,6aR,8S,9S,9aS,9bS)-8-acetyloxy-6a-fluoro-6,9-dihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate is CC(=O)O[C@H]1C[C@@]2(F)[C@@H]([C@H]3OC(=O)[C@@H](C)[C@@H]3[C@H](OC(=O)C(C)C)C[C@@]2(C)O)[C@]1(C)O.
What is the InChIKey of [(3S,3aR,4R,6R,6aR,8S,9S,9aS,9bS)-8-acetyloxy-6a-fluoro-6,9-dihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate?
The InChIKey is CMBYQZGDAAWLPF-DYIYFCDGSA-N. The full InChI is InChI=1S/C21H31FO8/c1-9(2)17(24)29-12-7-19(5,26)21(22)8-13(28-11(4)23)20(6,27)16(21)15-14(12)10(3)18(25)30-15/h9-10,12-16,26-27H,7-8H2,1-6H3/t10-,12+,13-,14+,15-,16-,19+,20+,21+/m0/s1.
What are the key properties of [(3S,3aR,4R,6R,6aR,8S,9S,9aS,9bS)-8-acetyloxy-6a-fluoro-6,9-dihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate?
[(3S,3aR,4R,6R,6aR,8S,9S,9aS,9bS)-8-acetyloxy-6a-fluoro-6,9-dihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate has a molecular weight of 430.47 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,4R,6R,6aR,8S,9S,9aS,9bS)-8-acetyloxy-6a-fluoro-6,9-dihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate is sourced from PubChem (CID 23256397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).