[(3R,3aR,4S,9bS)-3,6,9-trimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl] acetate

C17H20O4 — CID 14563847

IUPAC[(3R,3aR,4S,9bS)-3,6,9-trimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl] acetate
SMILESCC(=O)O[C@H]1CC(C)=C2C=CC(C)=C2[C@H]2OC(=O)[C@H](C)[C@H]12
InChIInChI=1S/C17H20O4/c1-8-5-6-12-9(2)7-13(20-11(4)18)15-10(3)17(19)21-16(15)14(8)12/h5-6,10,13,15-16H,7H2,1-4H3/t10-,13+,15-,16-/m1/s1
InChIKeyXCPJIDFERYSZPG-UCDYDWOKSA-N
MW288.34 g/mol
LogP2.70
Rot. Bonds1

About [(3R,3aR,4S,9bS)-3,6,9-trimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl] acetate

[(3R,3aR,4S,9bS)-3,6,9-trimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl] acetate (PubChem CID 14563847) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is [(3R,3aR,4S,9bS)-3,6,9-trimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl] acetate.

Molecular Properties

Compound Name[(3R,3aR,4S,9bS)-3,6,9-trimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl] acetate
PubChem CID14563847
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name[(3R,3aR,4S,9bS)-3,6,9-trimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl] acetate
SMILESCC(=O)O[C@H]1CC(C)=C2C=CC(C)=C2[C@H]2OC(=O)[C@H](C)[C@H]12
InChIInChI=1S/C17H20O4/c1-8-5-6-12-9(2)7-13(20-11(4)18)15-10(3)17(19)21-16(15)14(8)12/h5-6,10,13,15-16H,7H2,1-4H3/t10-,13+,15-,16-/m1/s1
InChIKeyXCPJIDFERYSZPG-UCDYDWOKSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3R,3aR,4S,9bS)-3,6,9-trimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl] acetate with MolForge

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Related Compounds

(-)-Xanthatin
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Matricin
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Deoxyelephantopin
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Matricarin
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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
8-epi-Xanthatin
CID 11694445
(9-Hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) acetate
CID 3483298
Millefin
CID 5319830
Achillicin
CID 131752003
Epitulipinolide
CID 5322173
Acetyl Neobritannilactone B
CID 11962128

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,4S,9bS)-3,6,9-trimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl] acetate?
The IUPAC name of [(3R,3aR,4S,9bS)-3,6,9-trimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl] acetate (CID 14563847) is [(3R,3aR,4S,9bS)-3,6,9-trimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl] acetate.
What is the SMILES notation for [(3R,3aR,4S,9bS)-3,6,9-trimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl] acetate?
The canonical SMILES for [(3R,3aR,4S,9bS)-3,6,9-trimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl] acetate is CC(=O)O[C@H]1CC(C)=C2C=CC(C)=C2[C@H]2OC(=O)[C@H](C)[C@H]12.
What is the InChIKey of [(3R,3aR,4S,9bS)-3,6,9-trimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl] acetate?
The InChIKey is XCPJIDFERYSZPG-UCDYDWOKSA-N. The full InChI is InChI=1S/C17H20O4/c1-8-5-6-12-9(2)7-13(20-11(4)18)15-10(3)17(19)21-16(15)14(8)12/h5-6,10,13,15-16H,7H2,1-4H3/t10-,13+,15-,16-/m1/s1.
What are the key properties of [(3R,3aR,4S,9bS)-3,6,9-trimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl] acetate?
[(3R,3aR,4S,9bS)-3,6,9-trimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl] acetate has a molecular weight of 288.34 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,4S,9bS)-3,6,9-trimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl] acetate is sourced from PubChem (CID 14563847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).