[(1R,3aS,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] acetate

C17H24O5 — CID 57403344

IUPAC[(1R,3aS,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] acetate
SMILESCC(=O)O[C@H]1[C@H]2[C@H](C[C@@H](C)[C@@H]3CCC(=O)[C@]31C)OC(=O)[C@@H]2C
InChIInChI=1S/C17H24O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h8-9,11-12,14-15H,5-7H2,1-4H3/t8-,9-,11+,12+,14-,15+,17+/m1/s1
InChIKeySLDGZDXXRTZQAQ-WUYYVTOLSA-N
MW308.37 g/mol
LogP2.12
Rot. Bonds1

About [(1R,3aS,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] acetate

[(1R,3aS,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] acetate (PubChem CID 57403344) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is [(1R,3aS,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] acetate.

Molecular Properties

Compound Name[(1R,3aS,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] acetate
PubChem CID57403344
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name[(1R,3aS,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] acetate
SMILESCC(=O)O[C@H]1[C@H]2[C@H](C[C@@H](C)[C@@H]3CCC(=O)[C@]31C)OC(=O)[C@@H]2C
InChIInChI=1S/C17H24O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h8-9,11-12,14-15H,5-7H2,1-4H3/t8-,9-,11+,12+,14-,15+,17+/m1/s1
InChIKeySLDGZDXXRTZQAQ-WUYYVTOLSA-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 [(1R,3aS,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] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3aS,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] acetate?
The IUPAC name of [(1R,3aS,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] acetate (CID 57403344) is [(1R,3aS,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] acetate.
What is the SMILES notation for [(1R,3aS,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] acetate?
The canonical SMILES for [(1R,3aS,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] acetate is CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H](C)[C@@H]3CCC(=O)[C@]31C)OC(=O)[C@@H]2C.
What is the InChIKey of [(1R,3aS,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] acetate?
The InChIKey is SLDGZDXXRTZQAQ-WUYYVTOLSA-N. The full InChI is InChI=1S/C17H24O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h8-9,11-12,14-15H,5-7H2,1-4H3/t8-,9-,11+,12+,14-,15+,17+/m1/s1.
What are the key properties of [(1R,3aS,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] acetate?
[(1R,3aS,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] 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 [(1R,3aS,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] acetate is sourced from PubChem (CID 57403344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).