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

C17H20O5 — CID 10804452

IUPAC[(3aS,5R,5aR)-1,5,8-trimethyl-2,7-dioxo-4,5a,6,9-tetrahydro-3aH-azuleno[6,7-b]furan-5-yl] acetate
SMILESCC(=O)O[C@]1(C)C[C@@H]2OC(=O)C(C)=C2CC2=C(C)C(=O)C[C@H]21
InChIInChI=1S/C17H20O5/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/h13,15H,5-7H2,1-4H3/t13-,15+,17-/m1/s1
InChIKeyJWWRQELEORKGCO-UKPHBRMFSA-N
MW304.34 g/mol
LogP2.25
Rot. Bonds1

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

[(3aS,5R,5aR)-1,5,8-trimethyl-2,7-dioxo-4,5a,6,9-tetrahydro-3aH-azuleno[6,7-b]furan-5-yl] acetate (PubChem CID 10804452) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is [(3aS,5R,5aR)-1,5,8-trimethyl-2,7-dioxo-4,5a,6,9-tetrahydro-3aH-azuleno[6,7-b]furan-5-yl] acetate.

Molecular Properties

Compound Name[(3aS,5R,5aR)-1,5,8-trimethyl-2,7-dioxo-4,5a,6,9-tetrahydro-3aH-azuleno[6,7-b]furan-5-yl] acetate
PubChem CID10804452
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name[(3aS,5R,5aR)-1,5,8-trimethyl-2,7-dioxo-4,5a,6,9-tetrahydro-3aH-azuleno[6,7-b]furan-5-yl] acetate
SMILESCC(=O)O[C@]1(C)C[C@@H]2OC(=O)C(C)=C2CC2=C(C)C(=O)C[C@H]21
InChIInChI=1S/C17H20O5/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/h13,15H,5-7H2,1-4H3/t13-,15+,17-/m1/s1
InChIKeyJWWRQELEORKGCO-UKPHBRMFSA-N
XLogP2.25
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

Matricarin
CID 3083923
3,6,9-trimethyl-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl acetate
CID 627631
[(3aR,4R,9aS,9bR)-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate
CID 636489
(5Alpha,8Alpha)-2-Oxo-1(10),3,7(11)-Guaiatrien-12,8-Olide
CID 3013843
Achalensolide
CID 21634938
[(3aR,4S,9aS,9bR)-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate
CID 13918464
Inuchinenolide A
CID 46906384
(3aS,5S,8aR,9aR)-5-methyl-1,8-dimethylidene-3a,4,5,8a,9,9a-hexahydroazuleno[6,5-b]furan-2,7-dione
CID 44398330
(3aR,5S,8aR,9aR)-5-methyl-1,8-dimethylidene-3a,4,5,8a,9,9a-hexahydroazuleno[6,5-b]furan-2,7-dione
CID 44398347
[(3aS,6R,6aR,9bS)-6,9-dimethyl-3-methylidene-2,8-dioxo-3a,4,5,6a,7,9b-hexahydroazuleno[4,5-b]furan-6-yl] acetate
CID 44224555
(9E)-3,6,10-trimethyl-4,6,7,8,11,11a-hexahydrocyclodeca[b]furan-2,5-dione
CID 71694469
(3aR,7aS,8S,9aS)-3a,7,7a,8,9,9a-Hexahydro-5,8-dimethyl-3-methyleneazuleno(6,5-b)furan-2,6(3H,4H)-dione
CID 442337

Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,5aR)-1,5,8-trimethyl-2,7-dioxo-4,5a,6,9-tetrahydro-3aH-azuleno[6,7-b]furan-5-yl] acetate?
The IUPAC name of [(3aS,5R,5aR)-1,5,8-trimethyl-2,7-dioxo-4,5a,6,9-tetrahydro-3aH-azuleno[6,7-b]furan-5-yl] acetate (CID 10804452) is [(3aS,5R,5aR)-1,5,8-trimethyl-2,7-dioxo-4,5a,6,9-tetrahydro-3aH-azuleno[6,7-b]furan-5-yl] acetate.
What is the SMILES notation for [(3aS,5R,5aR)-1,5,8-trimethyl-2,7-dioxo-4,5a,6,9-tetrahydro-3aH-azuleno[6,7-b]furan-5-yl] acetate?
The canonical SMILES for [(3aS,5R,5aR)-1,5,8-trimethyl-2,7-dioxo-4,5a,6,9-tetrahydro-3aH-azuleno[6,7-b]furan-5-yl] acetate is CC(=O)O[C@]1(C)C[C@@H]2OC(=O)C(C)=C2CC2=C(C)C(=O)C[C@H]21.
What is the InChIKey of [(3aS,5R,5aR)-1,5,8-trimethyl-2,7-dioxo-4,5a,6,9-tetrahydro-3aH-azuleno[6,7-b]furan-5-yl] acetate?
The InChIKey is JWWRQELEORKGCO-UKPHBRMFSA-N. The full InChI is InChI=1S/C17H20O5/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/h13,15H,5-7H2,1-4H3/t13-,15+,17-/m1/s1.
What are the key properties of [(3aS,5R,5aR)-1,5,8-trimethyl-2,7-dioxo-4,5a,6,9-tetrahydro-3aH-azuleno[6,7-b]furan-5-yl] acetate?
[(3aS,5R,5aR)-1,5,8-trimethyl-2,7-dioxo-4,5a,6,9-tetrahydro-3aH-azuleno[6,7-b]furan-5-yl] acetate has a molecular weight of 304.34 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,5aR)-1,5,8-trimethyl-2,7-dioxo-4,5a,6,9-tetrahydro-3aH-azuleno[6,7-b]furan-5-yl] acetate is sourced from PubChem (CID 10804452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).