(3R,3aS,9aR,9bS)-3,6,9-trimethyl-3a,5,9a,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,4,7-trione

C15H16O4 — CID 637061

IUPAC(3R,3aS,9aR,9bS)-3,6,9-trimethyl-3a,5,9a,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,4,7-trione
SMILESCC1=CC(=O)C2=C(C)CC(=O)[C@@H]3[C@@H](OC(=O)[C@@H]3C)[C@H]12
InChIInChI=1S/C15H16O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,12-14H,4H2,1-3H3/t8-,12-,13-,14+/m1/s1
InChIKeyJFFMMLPJMYOOOM-OJICRYGUSA-N
MW260.29 g/mol
LogP1.60
Rot. Bonds

About (3R,3aS,9aR,9bS)-3,6,9-trimethyl-3a,5,9a,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,4,7-trione

(3R,3aS,9aR,9bS)-3,6,9-trimethyl-3a,5,9a,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,4,7-trione (PubChem CID 637061) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (3R,3aS,9aR,9bS)-3,6,9-trimethyl-3a,5,9a,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,4,7-trione.

Molecular Properties

Compound Name(3R,3aS,9aR,9bS)-3,6,9-trimethyl-3a,5,9a,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,4,7-trione
PubChem CID637061
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(3R,3aS,9aR,9bS)-3,6,9-trimethyl-3a,5,9a,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,4,7-trione
SMILESCC1=CC(=O)C2=C(C)CC(=O)[C@@H]3[C@@H](OC(=O)[C@@H]3C)[C@H]12
InChIInChI=1S/C15H16O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,12-14H,4H2,1-3H3/t8-,12-,13-,14+/m1/s1
InChIKeyJFFMMLPJMYOOOM-OJICRYGUSA-N
XLogP1.60
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,3aS,9aR,9bS)-3,6,9-trimethyl-3a,5,9a,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,4,7-trione with MolForge

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Related Compounds

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11beta,13-Dihydro-8-deoxylactucin
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Deacetylmatricarin
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3,6,9-Trimethyl-3,3A,4,5,9A,9B-Hexahydroazuleno(4,5-B)Furan-2,7-Dione
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Cichoralexin
CID 5315718
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
Ambrosin
CID 92119
6,9a-Dimethyl-3-methylene-3a,4,5,6,6a,9b-hexahydroazuleno[8,7-b]furan-2,9-dione
CID 257272
[(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
Hydroxyachillin
CID 10038339

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,9aR,9bS)-3,6,9-trimethyl-3a,5,9a,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,4,7-trione?
The IUPAC name of (3R,3aS,9aR,9bS)-3,6,9-trimethyl-3a,5,9a,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,4,7-trione (CID 637061) is (3R,3aS,9aR,9bS)-3,6,9-trimethyl-3a,5,9a,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,4,7-trione.
What is the SMILES notation for (3R,3aS,9aR,9bS)-3,6,9-trimethyl-3a,5,9a,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,4,7-trione?
The canonical SMILES for (3R,3aS,9aR,9bS)-3,6,9-trimethyl-3a,5,9a,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,4,7-trione is CC1=CC(=O)C2=C(C)CC(=O)[C@@H]3[C@@H](OC(=O)[C@@H]3C)[C@H]12.
What is the InChIKey of (3R,3aS,9aR,9bS)-3,6,9-trimethyl-3a,5,9a,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,4,7-trione?
The InChIKey is JFFMMLPJMYOOOM-OJICRYGUSA-N. The full InChI is InChI=1S/C15H16O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,12-14H,4H2,1-3H3/t8-,12-,13-,14+/m1/s1.
What are the key properties of (3R,3aS,9aR,9bS)-3,6,9-trimethyl-3a,5,9a,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,4,7-trione?
(3R,3aS,9aR,9bS)-3,6,9-trimethyl-3a,5,9a,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,4,7-trione has a molecular weight of 260.29 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,9aR,9bS)-3,6,9-trimethyl-3a,5,9a,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,4,7-trione is sourced from PubChem (CID 637061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).