[(3R,3aS,6S,6aS,8R,9aR,9bR)-3,6,9a-trimethyl-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] acetate

C17H24O5 — CID 15662709

IUPAC[(3R,3aS,6S,6aS,8R,9aR,9bR)-3,6,9a-trimethyl-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2[C@@H](C)CC[C@@H]3[C@@H](OC(=O)[C@@H]3C)[C@]2(C)C1=O
InChIInChI=1S/C17H24O5/c1-8-5-6-11-9(2)16(20)22-15(11)17(4)12(8)7-13(14(17)19)21-10(3)18/h8-9,11-13,15H,5-7H2,1-4H3/t8-,9+,11-,12-,13+,15+,17-/m0/s1
InChIKeyZJHBJNUOGDRRCQ-GBSLOQRMSA-N
MW308.37 g/mol
LogP2.12
Rot. Bonds1

About [(3R,3aS,6S,6aS,8R,9aR,9bR)-3,6,9a-trimethyl-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] acetate

[(3R,3aS,6S,6aS,8R,9aR,9bR)-3,6,9a-trimethyl-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] acetate (PubChem CID 15662709) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is [(3R,3aS,6S,6aS,8R,9aR,9bR)-3,6,9a-trimethyl-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] acetate.

Molecular Properties

Compound Name[(3R,3aS,6S,6aS,8R,9aR,9bR)-3,6,9a-trimethyl-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] acetate
PubChem CID15662709
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name[(3R,3aS,6S,6aS,8R,9aR,9bR)-3,6,9a-trimethyl-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2[C@@H](C)CC[C@@H]3[C@@H](OC(=O)[C@@H]3C)[C@]2(C)C1=O
InChIInChI=1S/C17H24O5/c1-8-5-6-11-9(2)16(20)22-15(11)17(4)12(8)7-13(14(17)19)21-10(3)18/h8-9,11-13,15H,5-7H2,1-4H3/t8-,9+,11-,12-,13+,15+,17-/m0/s1
InChIKeyZJHBJNUOGDRRCQ-GBSLOQRMSA-N
XLogP2.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3R,3aS,6S,6aS,8R,9aR,9bR)-3,6,9a-trimethyl-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,6S,6aS,8R,9aR,9bR)-3,6,9a-trimethyl-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] acetate?
The IUPAC name of [(3R,3aS,6S,6aS,8R,9aR,9bR)-3,6,9a-trimethyl-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] acetate (CID 15662709) is [(3R,3aS,6S,6aS,8R,9aR,9bR)-3,6,9a-trimethyl-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] acetate.
What is the SMILES notation for [(3R,3aS,6S,6aS,8R,9aR,9bR)-3,6,9a-trimethyl-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] acetate?
The canonical SMILES for [(3R,3aS,6S,6aS,8R,9aR,9bR)-3,6,9a-trimethyl-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] acetate is CC(=O)O[C@@H]1C[C@H]2[C@@H](C)CC[C@@H]3[C@@H](OC(=O)[C@@H]3C)[C@]2(C)C1=O.
What is the InChIKey of [(3R,3aS,6S,6aS,8R,9aR,9bR)-3,6,9a-trimethyl-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] acetate?
The InChIKey is ZJHBJNUOGDRRCQ-GBSLOQRMSA-N. The full InChI is InChI=1S/C17H24O5/c1-8-5-6-11-9(2)16(20)22-15(11)17(4)12(8)7-13(14(17)19)21-10(3)18/h8-9,11-13,15H,5-7H2,1-4H3/t8-,9+,11-,12-,13+,15+,17-/m0/s1.
What are the key properties of [(3R,3aS,6S,6aS,8R,9aR,9bR)-3,6,9a-trimethyl-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] acetate?
[(3R,3aS,6S,6aS,8R,9aR,9bR)-3,6,9a-trimethyl-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] acetate has a molecular weight of 308.37 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,6S,6aS,8R,9aR,9bR)-3,6,9a-trimethyl-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] acetate is sourced from PubChem (CID 15662709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).