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

C17H24O5 — CID 16745505

IUPAC[(1S,3aS,5aR,7R,8S,8aR,9aR)-8-hydroxy-1,5,8-trimethyl-2-oxo-1,3a,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2C(C)=C[C@H]3OC(=O)[C@@H](C)[C@H]3C[C@H]2[C@]1(C)O
InChIInChI=1S/C17H24O5/c1-8-5-14-12(9(2)16(19)22-14)6-13-11(8)7-15(17(13,4)20)21-10(3)18/h5,9,11-15,20H,6-7H2,1-4H3/t9-,11-,12+,13+,14+,15+,17-/m0/s1
InChIKeyFSYJDRSPAXJCCV-NSBKOOHXSA-N
MW308.37 g/mol
LogP1.83
Rot. Bonds1

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

[(1S,3aS,5aR,7R,8S,8aR,9aR)-8-hydroxy-1,5,8-trimethyl-2-oxo-1,3a,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate (PubChem CID 16745505) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is [(1S,3aS,5aR,7R,8S,8aR,9aR)-8-hydroxy-1,5,8-trimethyl-2-oxo-1,3a,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate.

Molecular Properties

Compound Name[(1S,3aS,5aR,7R,8S,8aR,9aR)-8-hydroxy-1,5,8-trimethyl-2-oxo-1,3a,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate
PubChem CID16745505
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name[(1S,3aS,5aR,7R,8S,8aR,9aR)-8-hydroxy-1,5,8-trimethyl-2-oxo-1,3a,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2C(C)=C[C@H]3OC(=O)[C@@H](C)[C@H]3C[C@H]2[C@]1(C)O
InChIInChI=1S/C17H24O5/c1-8-5-14-12(9(2)16(19)22-14)6-13-11(8)7-15(17(13,4)20)21-10(3)18/h5,9,11-15,20H,6-7H2,1-4H3/t9-,11-,12+,13+,14+,15+,17-/m0/s1
InChIKeyFSYJDRSPAXJCCV-NSBKOOHXSA-N
XLogP1.83
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,3aS,5aR,7R,8S,8aR,9aR)-8-hydroxy-1,5,8-trimethyl-2-oxo-1,3a,5a,6,7,8a,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

Frequently Asked Questions

What is the IUPAC name of [(1S,3aS,5aR,7R,8S,8aR,9aR)-8-hydroxy-1,5,8-trimethyl-2-oxo-1,3a,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate?
The IUPAC name of [(1S,3aS,5aR,7R,8S,8aR,9aR)-8-hydroxy-1,5,8-trimethyl-2-oxo-1,3a,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate (CID 16745505) is [(1S,3aS,5aR,7R,8S,8aR,9aR)-8-hydroxy-1,5,8-trimethyl-2-oxo-1,3a,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate.
What is the SMILES notation for [(1S,3aS,5aR,7R,8S,8aR,9aR)-8-hydroxy-1,5,8-trimethyl-2-oxo-1,3a,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate?
The canonical SMILES for [(1S,3aS,5aR,7R,8S,8aR,9aR)-8-hydroxy-1,5,8-trimethyl-2-oxo-1,3a,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate is CC(=O)O[C@@H]1C[C@H]2C(C)=C[C@H]3OC(=O)[C@@H](C)[C@H]3C[C@H]2[C@]1(C)O.
What is the InChIKey of [(1S,3aS,5aR,7R,8S,8aR,9aR)-8-hydroxy-1,5,8-trimethyl-2-oxo-1,3a,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate?
The InChIKey is FSYJDRSPAXJCCV-NSBKOOHXSA-N. The full InChI is InChI=1S/C17H24O5/c1-8-5-14-12(9(2)16(19)22-14)6-13-11(8)7-15(17(13,4)20)21-10(3)18/h5,9,11-15,20H,6-7H2,1-4H3/t9-,11-,12+,13+,14+,15+,17-/m0/s1.
What are the key properties of [(1S,3aS,5aR,7R,8S,8aR,9aR)-8-hydroxy-1,5,8-trimethyl-2-oxo-1,3a,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate?
[(1S,3aS,5aR,7R,8S,8aR,9aR)-8-hydroxy-1,5,8-trimethyl-2-oxo-1,3a,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate has a molecular weight of 308.37 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aS,5aR,7R,8S,8aR,9aR)-8-hydroxy-1,5,8-trimethyl-2-oxo-1,3a,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate is sourced from PubChem (CID 16745505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).