[(3aS,5R,5aR,8R,8aR)-1,5,8-trimethyl-2,7-dioxo-4,5a,6,8,8a,9-hexahydro-3aH-azuleno[6,7-b]furan-5-yl] acetate

C17H22O5 — CID 10709772

IUPAC[(3aS,5R,5aR,8R,8aR)-1,5,8-trimethyl-2,7-dioxo-4,5a,6,8,8a,9-hexahydro-3aH-azuleno[6,7-b]furan-5-yl] acetate
SMILESCC(=O)O[C@]1(C)C[C@@H]2OC(=O)C(C)=C2C[C@@H]2[C@H]1CC(=O)[C@@H]2C
InChIInChI=1S/C17H22O5/c1-8-11-5-12-9(2)16(20)21-15(12)7-17(4,22-10(3)18)13(11)6-14(8)19/h8,11,13,15H,5-7H2,1-4H3/t8-,11+,13-,15+,17-/m1/s1
InChIKeyXNHDSUJLVVFCLV-SOKMIALSSA-N
MW306.36 g/mol
LogP2.19
Rot. Bonds1

About [(3aS,5R,5aR,8R,8aR)-1,5,8-trimethyl-2,7-dioxo-4,5a,6,8,8a,9-hexahydro-3aH-azuleno[6,7-b]furan-5-yl] acetate

[(3aS,5R,5aR,8R,8aR)-1,5,8-trimethyl-2,7-dioxo-4,5a,6,8,8a,9-hexahydro-3aH-azuleno[6,7-b]furan-5-yl] acetate (PubChem CID 10709772) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is [(3aS,5R,5aR,8R,8aR)-1,5,8-trimethyl-2,7-dioxo-4,5a,6,8,8a,9-hexahydro-3aH-azuleno[6,7-b]furan-5-yl] acetate.

Molecular Properties

Compound Name[(3aS,5R,5aR,8R,8aR)-1,5,8-trimethyl-2,7-dioxo-4,5a,6,8,8a,9-hexahydro-3aH-azuleno[6,7-b]furan-5-yl] acetate
PubChem CID10709772
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name[(3aS,5R,5aR,8R,8aR)-1,5,8-trimethyl-2,7-dioxo-4,5a,6,8,8a,9-hexahydro-3aH-azuleno[6,7-b]furan-5-yl] acetate
SMILESCC(=O)O[C@]1(C)C[C@@H]2OC(=O)C(C)=C2C[C@@H]2[C@H]1CC(=O)[C@@H]2C
InChIInChI=1S/C17H22O5/c1-8-11-5-12-9(2)16(20)21-15(12)7-17(4,22-10(3)18)13(11)6-14(8)19/h8,11,13,15H,5-7H2,1-4H3/t8-,11+,13-,15+,17-/m1/s1
InChIKeyXNHDSUJLVVFCLV-SOKMIALSSA-N
XLogP2.19
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aS,5R,5aR,8R,8aR)-1,5,8-trimethyl-2,7-dioxo-4,5a,6,8,8a,9-hexahydro-3aH-azuleno[6,7-b]furan-5-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,5aR,8R,8aR)-1,5,8-trimethyl-2,7-dioxo-4,5a,6,8,8a,9-hexahydro-3aH-azuleno[6,7-b]furan-5-yl] acetate?
The IUPAC name of [(3aS,5R,5aR,8R,8aR)-1,5,8-trimethyl-2,7-dioxo-4,5a,6,8,8a,9-hexahydro-3aH-azuleno[6,7-b]furan-5-yl] acetate (CID 10709772) is [(3aS,5R,5aR,8R,8aR)-1,5,8-trimethyl-2,7-dioxo-4,5a,6,8,8a,9-hexahydro-3aH-azuleno[6,7-b]furan-5-yl] acetate.
What is the SMILES notation for [(3aS,5R,5aR,8R,8aR)-1,5,8-trimethyl-2,7-dioxo-4,5a,6,8,8a,9-hexahydro-3aH-azuleno[6,7-b]furan-5-yl] acetate?
The canonical SMILES for [(3aS,5R,5aR,8R,8aR)-1,5,8-trimethyl-2,7-dioxo-4,5a,6,8,8a,9-hexahydro-3aH-azuleno[6,7-b]furan-5-yl] acetate is CC(=O)O[C@]1(C)C[C@@H]2OC(=O)C(C)=C2C[C@@H]2[C@H]1CC(=O)[C@@H]2C.
What is the InChIKey of [(3aS,5R,5aR,8R,8aR)-1,5,8-trimethyl-2,7-dioxo-4,5a,6,8,8a,9-hexahydro-3aH-azuleno[6,7-b]furan-5-yl] acetate?
The InChIKey is XNHDSUJLVVFCLV-SOKMIALSSA-N. The full InChI is InChI=1S/C17H22O5/c1-8-11-5-12-9(2)16(20)21-15(12)7-17(4,22-10(3)18)13(11)6-14(8)19/h8,11,13,15H,5-7H2,1-4H3/t8-,11+,13-,15+,17-/m1/s1.
What are the key properties of [(3aS,5R,5aR,8R,8aR)-1,5,8-trimethyl-2,7-dioxo-4,5a,6,8,8a,9-hexahydro-3aH-azuleno[6,7-b]furan-5-yl] acetate?
[(3aS,5R,5aR,8R,8aR)-1,5,8-trimethyl-2,7-dioxo-4,5a,6,8,8a,9-hexahydro-3aH-azuleno[6,7-b]furan-5-yl] acetate has a molecular weight of 306.36 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,5aR,8R,8aR)-1,5,8-trimethyl-2,7-dioxo-4,5a,6,8,8a,9-hexahydro-3aH-azuleno[6,7-b]furan-5-yl] acetate is sourced from PubChem (CID 10709772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).