[(3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2,2,2-trichloroacetate

C17H17Cl3O5 — CID 11873813

IUPAC[(3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2,2,2-trichloroacetate
SMILESCC1=CC(=O)C2=C(C)C[C@H](OC(=O)C(Cl)(Cl)Cl)[C@@H]3[C@H](OC(=O)[C@H]3C)[C@@H]12
InChIInChI=1S/C17H17Cl3O5/c1-6-4-9(21)11-7(2)5-10(24-16(23)17(18,19)20)13-8(3)15(22)25-14(13)12(6)11/h4,8,10,12-14H,5H2,1-3H3/t8-,10-,12-,13+,14+/m0/s1
InChIKeyXJZDWBGISVLGDS-XUNJKSNWSA-N
MW407.68 g/mol
LogP3.31
Rot. Bonds1

About [(3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2,2,2-trichloroacetate

[(3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2,2,2-trichloroacetate (PubChem CID 11873813) has the molecular formula C17H17Cl3O5 and a molecular weight of 407.68 g/mol. Its IUPAC name is [(3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2,2,2-trichloroacetate.

Molecular Properties

Compound Name[(3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2,2,2-trichloroacetate
PubChem CID11873813
Molecular FormulaC17H17Cl3O5
Molecular Weight407.68 g/mol
Exact Mass406.01
IUPAC Name[(3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2,2,2-trichloroacetate
SMILESCC1=CC(=O)C2=C(C)C[C@H](OC(=O)C(Cl)(Cl)Cl)[C@@H]3[C@H](OC(=O)[C@H]3C)[C@@H]12
InChIInChI=1S/C17H17Cl3O5/c1-6-4-9(21)11-7(2)5-10(24-16(23)17(18,19)20)13-8(3)15(22)25-14(13)12(6)11/h4,8,10,12-14H,5H2,1-3H3/t8-,10-,12-,13+,14+/m0/s1
InChIKeyXJZDWBGISVLGDS-XUNJKSNWSA-N
XLogP3.31
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.68
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2,2,2-trichloroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2,2,2-trichloroacetate?
The IUPAC name of [(3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2,2,2-trichloroacetate (CID 11873813) is [(3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2,2,2-trichloroacetate.
What is the SMILES notation for [(3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2,2,2-trichloroacetate?
The canonical SMILES for [(3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2,2,2-trichloroacetate is CC1=CC(=O)C2=C(C)C[C@H](OC(=O)C(Cl)(Cl)Cl)[C@@H]3[C@H](OC(=O)[C@H]3C)[C@@H]12.
What is the InChIKey of [(3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2,2,2-trichloroacetate?
The InChIKey is XJZDWBGISVLGDS-XUNJKSNWSA-N. The full InChI is InChI=1S/C17H17Cl3O5/c1-6-4-9(21)11-7(2)5-10(24-16(23)17(18,19)20)13-8(3)15(22)25-14(13)12(6)11/h4,8,10,12-14H,5H2,1-3H3/t8-,10-,12-,13+,14+/m0/s1.
What are the key properties of [(3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2,2,2-trichloroacetate?
[(3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2,2,2-trichloroacetate has a molecular weight of 407.68 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2,2,2-trichloroacetate is sourced from PubChem (CID 11873813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).