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

C19H26O8 — CID 23256402

IUPAC[(1S,3aR,5R,5aR,7S,8aR,9S,9aR)-9-acetyloxy-5-hydroxy-1,5,8a-trimethyl-2,8-dioxo-1,3a,4,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]2[C@@](C)(C1=O)[C@@H](OC(C)=O)[C@@H]1[C@H](C)C(=O)O[C@@H]1C[C@@]2(C)O
InChIInChI=1S/C19H26O8/c1-8-14-12(27-17(8)23)7-18(4,24)13-6-11(25-9(2)20)15(22)19(13,5)16(14)26-10(3)21/h8,11-14,16,24H,6-7H2,1-5H3/t8-,11-,12+,13-,14+,16-,18+,19-/m0/s1
InChIKeyNKYUTSJUQNHBEU-FWKDKULSSA-N
MW382.41 g/mol
LogP0.78
Rot. Bonds2

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

[(1S,3aR,5R,5aR,7S,8aR,9S,9aR)-9-acetyloxy-5-hydroxy-1,5,8a-trimethyl-2,8-dioxo-1,3a,4,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate (PubChem CID 23256402) has the molecular formula C19H26O8 and a molecular weight of 382.41 g/mol. Its IUPAC name is [(1S,3aR,5R,5aR,7S,8aR,9S,9aR)-9-acetyloxy-5-hydroxy-1,5,8a-trimethyl-2,8-dioxo-1,3a,4,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate.

Molecular Properties

Compound Name[(1S,3aR,5R,5aR,7S,8aR,9S,9aR)-9-acetyloxy-5-hydroxy-1,5,8a-trimethyl-2,8-dioxo-1,3a,4,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate
PubChem CID23256402
Molecular FormulaC19H26O8
Molecular Weight382.41 g/mol
Exact Mass382.16
IUPAC Name[(1S,3aR,5R,5aR,7S,8aR,9S,9aR)-9-acetyloxy-5-hydroxy-1,5,8a-trimethyl-2,8-dioxo-1,3a,4,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]2[C@@](C)(C1=O)[C@@H](OC(C)=O)[C@@H]1[C@H](C)C(=O)O[C@@H]1C[C@@]2(C)O
InChIInChI=1S/C19H26O8/c1-8-14-12(27-17(8)23)7-18(4,24)13-6-11(25-9(2)20)15(22)19(13,5)16(14)26-10(3)21/h8,11-14,16,24H,6-7H2,1-5H3/t8-,11-,12+,13-,14+,16-,18+,19-/m0/s1
InChIKeyNKYUTSJUQNHBEU-FWKDKULSSA-N
XLogP0.78
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,3aR,5R,5aS,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] (E)-2-methylbut-2-enoate
CID 162923894
[(3R,4R,4aS,5R,6S,8aR,9aS)-4-acetyloxy-3,5,8a-trimethyl-2-oxo-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-6-yl] acetate
CID 15408817
[(1R,3aR,5aS,6S,8R,8aS,9S,9aS)-8,9-dihydroxy-1,8-dimethyl-5-methylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-6-yl] acetate
CID 162913366
bis[(3aR,5R,5aS,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,5-b]furan-9-yl] propanedioate
CID 118718672
[6-acetyloxy-5-(acetyloxymethyl)-8-hydroxy-3,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate
CID 163013933
[(1S,3aR,5S,5aS,6S,8aS,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,5-b]furan-6-yl] acetate
CID 163010670
[(3S,3aR,7S,8aR,9aR)-3,5,8a-trimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl] acetate
CID 12048078
(9-hydroxy-3,5a,9-trimethyl-2,6-dioxo-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl) acetate
CID 163036288
[(1S,3aR,5R,5aS,6S,8aR,9S,9aR)-6-ethoxy-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,5-b]furan-9-yl] 3-methylbutanoate
CID 102011665
[(1S,2S,4S,6R,7S,9R,13S,14R,16S,17S)-16-acetyloxy-2,6,14,17-tetramethyl-3,11,15-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] acetate
CID 14781224
(9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.02,6.011,13]tetradecan-7-yl) acetate
CID 14396711
[(9R)-9-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] acetate
CID 171036244

Frequently Asked Questions

What is the IUPAC name of [(1S,3aR,5R,5aR,7S,8aR,9S,9aR)-9-acetyloxy-5-hydroxy-1,5,8a-trimethyl-2,8-dioxo-1,3a,4,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate?
The IUPAC name of [(1S,3aR,5R,5aR,7S,8aR,9S,9aR)-9-acetyloxy-5-hydroxy-1,5,8a-trimethyl-2,8-dioxo-1,3a,4,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate (CID 23256402) is [(1S,3aR,5R,5aR,7S,8aR,9S,9aR)-9-acetyloxy-5-hydroxy-1,5,8a-trimethyl-2,8-dioxo-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,5aR,7S,8aR,9S,9aR)-9-acetyloxy-5-hydroxy-1,5,8a-trimethyl-2,8-dioxo-1,3a,4,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate?
The canonical SMILES for [(1S,3aR,5R,5aR,7S,8aR,9S,9aR)-9-acetyloxy-5-hydroxy-1,5,8a-trimethyl-2,8-dioxo-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]2[C@@](C)(C1=O)[C@@H](OC(C)=O)[C@@H]1[C@H](C)C(=O)O[C@@H]1C[C@@]2(C)O.
What is the InChIKey of [(1S,3aR,5R,5aR,7S,8aR,9S,9aR)-9-acetyloxy-5-hydroxy-1,5,8a-trimethyl-2,8-dioxo-1,3a,4,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate?
The InChIKey is NKYUTSJUQNHBEU-FWKDKULSSA-N. The full InChI is InChI=1S/C19H26O8/c1-8-14-12(27-17(8)23)7-18(4,24)13-6-11(25-9(2)20)15(22)19(13,5)16(14)26-10(3)21/h8,11-14,16,24H,6-7H2,1-5H3/t8-,11-,12+,13-,14+,16-,18+,19-/m0/s1.
What are the key properties of [(1S,3aR,5R,5aR,7S,8aR,9S,9aR)-9-acetyloxy-5-hydroxy-1,5,8a-trimethyl-2,8-dioxo-1,3a,4,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate?
[(1S,3aR,5R,5aR,7S,8aR,9S,9aR)-9-acetyloxy-5-hydroxy-1,5,8a-trimethyl-2,8-dioxo-1,3a,4,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate has a molecular weight of 382.41 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aR,5R,5aR,7S,8aR,9S,9aR)-9-acetyloxy-5-hydroxy-1,5,8a-trimethyl-2,8-dioxo-1,3a,4,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate is sourced from PubChem (CID 23256402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).