[(1R,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

C17H26O6 — CID 163029573

IUPAC[(1R,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
SMILESCC(=O)O[C@H]1C[C@@H](O)[C@]2(C)[C@@H]1[C@H](C)C[C@H]1OC(=O)[C@H](C)[C@H]1[C@@H]2O
InChIInChI=1S/C17H26O6/c1-7-5-10-13(8(2)16(21)23-10)15(20)17(4)12(19)6-11(14(7)17)22-9(3)18/h7-8,10-15,19-20H,5-6H2,1-4H3/t7-,8-,10-,11+,12-,13-,14-,15+,17-/m1/s1
InChIKeyXGBNRGGLKHPFCW-VMCBCZDDSA-N
MW326.39 g/mol
LogP0.88
Rot. Bonds1

About [(1R,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

[(1R,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 (PubChem CID 163029573) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is [(1R,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.

Molecular Properties

Compound Name[(1R,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
PubChem CID163029573
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Name[(1R,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
SMILESCC(=O)O[C@H]1C[C@@H](O)[C@]2(C)[C@@H]1[C@H](C)C[C@H]1OC(=O)[C@H](C)[C@H]1[C@@H]2O
InChIInChI=1S/C17H26O6/c1-7-5-10-13(8(2)16(21)23-10)15(20)17(4)12(19)6-11(14(7)17)22-9(3)18/h7-8,10-15,19-20H,5-6H2,1-4H3/t7-,8-,10-,11+,12-,13-,14-,15+,17-/m1/s1
InChIKeyXGBNRGGLKHPFCW-VMCBCZDDSA-N
XLogP0.88
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1R,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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,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?
The IUPAC name of [(1R,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 (CID 163029573) is [(1R,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.
What is the SMILES notation for [(1R,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?
The canonical SMILES for [(1R,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 is CC(=O)O[C@H]1C[C@@H](O)[C@]2(C)[C@@H]1[C@H](C)C[C@H]1OC(=O)[C@H](C)[C@H]1[C@@H]2O.
What is the InChIKey of [(1R,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?
The InChIKey is XGBNRGGLKHPFCW-VMCBCZDDSA-N. The full InChI is InChI=1S/C17H26O6/c1-7-5-10-13(8(2)16(21)23-10)15(20)17(4)12(19)6-11(14(7)17)22-9(3)18/h7-8,10-15,19-20H,5-6H2,1-4H3/t7-,8-,10-,11+,12-,13-,14-,15+,17-/m1/s1.
What are the key properties of [(1R,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?
[(1R,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 has a molecular weight of 326.39 g/mol, XLogP of 0.88, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,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 is sourced from PubChem (CID 163029573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).