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

C19H28O6 — CID 155541463

IUPAC[(3S,3aR,5aS,6R,7R,8aS,9S,9aR)-6-acetyloxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,8a,9,9a-decahydroazuleno[5,6-b]furan-7-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2[C@H](C)[C@H]3OC(=O)[C@@H](C)[C@H]3CC[C@]2(C)[C@H]1OC(C)=O
InChIInChI=1S/C19H28O6/c1-9-13-6-7-19(5)14(10(2)16(13)25-18(9)22)8-15(23-11(3)20)17(19)24-12(4)21/h9-10,13-17H,6-8H2,1-5H3/t9-,10-,13+,14-,15+,16+,17-,19-/m0/s1
InChIKeyVTUIIFPEFZAFKB-IRBJDCIMSA-N
MW352.43 g/mol
LogP2.48
Rot. Bonds2

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

[(3S,3aR,5aS,6R,7R,8aS,9S,9aR)-6-acetyloxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,8a,9,9a-decahydroazuleno[5,6-b]furan-7-yl] acetate (PubChem CID 155541463) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is [(3S,3aR,5aS,6R,7R,8aS,9S,9aR)-6-acetyloxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,8a,9,9a-decahydroazuleno[5,6-b]furan-7-yl] acetate.

Molecular Properties

Compound Name[(3S,3aR,5aS,6R,7R,8aS,9S,9aR)-6-acetyloxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,8a,9,9a-decahydroazuleno[5,6-b]furan-7-yl] acetate
PubChem CID155541463
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Name[(3S,3aR,5aS,6R,7R,8aS,9S,9aR)-6-acetyloxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,8a,9,9a-decahydroazuleno[5,6-b]furan-7-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2[C@H](C)[C@H]3OC(=O)[C@@H](C)[C@H]3CC[C@]2(C)[C@H]1OC(C)=O
InChIInChI=1S/C19H28O6/c1-9-13-6-7-19(5)14(10(2)16(13)25-18(9)22)8-15(23-11(3)20)17(19)24-12(4)21/h9-10,13-17H,6-8H2,1-5H3/t9-,10-,13+,14-,15+,16+,17-,19-/m0/s1
InChIKeyVTUIIFPEFZAFKB-IRBJDCIMSA-N
XLogP2.48
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,5aS,6R,7R,8aS,9S,9aR)-6-acetyloxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,8a,9,9a-decahydroazuleno[5,6-b]furan-7-yl] acetate?
The IUPAC name of [(3S,3aR,5aS,6R,7R,8aS,9S,9aR)-6-acetyloxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,8a,9,9a-decahydroazuleno[5,6-b]furan-7-yl] acetate (CID 155541463) is [(3S,3aR,5aS,6R,7R,8aS,9S,9aR)-6-acetyloxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,8a,9,9a-decahydroazuleno[5,6-b]furan-7-yl] acetate.
What is the SMILES notation for [(3S,3aR,5aS,6R,7R,8aS,9S,9aR)-6-acetyloxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,8a,9,9a-decahydroazuleno[5,6-b]furan-7-yl] acetate?
The canonical SMILES for [(3S,3aR,5aS,6R,7R,8aS,9S,9aR)-6-acetyloxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,8a,9,9a-decahydroazuleno[5,6-b]furan-7-yl] acetate is CC(=O)O[C@@H]1C[C@H]2[C@H](C)[C@H]3OC(=O)[C@@H](C)[C@H]3CC[C@]2(C)[C@H]1OC(C)=O.
What is the InChIKey of [(3S,3aR,5aS,6R,7R,8aS,9S,9aR)-6-acetyloxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,8a,9,9a-decahydroazuleno[5,6-b]furan-7-yl] acetate?
The InChIKey is VTUIIFPEFZAFKB-IRBJDCIMSA-N. The full InChI is InChI=1S/C19H28O6/c1-9-13-6-7-19(5)14(10(2)16(13)25-18(9)22)8-15(23-11(3)20)17(19)24-12(4)21/h9-10,13-17H,6-8H2,1-5H3/t9-,10-,13+,14-,15+,16+,17-,19-/m0/s1.
What are the key properties of [(3S,3aR,5aS,6R,7R,8aS,9S,9aR)-6-acetyloxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,8a,9,9a-decahydroazuleno[5,6-b]furan-7-yl] acetate?
[(3S,3aR,5aS,6R,7R,8aS,9S,9aR)-6-acetyloxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,8a,9,9a-decahydroazuleno[5,6-b]furan-7-yl] acetate has a molecular weight of 352.43 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,5aS,6R,7R,8aS,9S,9aR)-6-acetyloxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,8a,9,9a-decahydroazuleno[5,6-b]furan-7-yl] acetate is sourced from PubChem (CID 155541463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).