(3S,3aS,6R,6aS,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,7-dione

C15H20O3 — CID 163007860

IUPAC(3S,3aS,6R,6aS,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,7-dione
SMILESCC1=CC(=O)[C@@H]2[C@H]1[C@H]1OC(=O)[C@@H](C)[C@@H]1CC[C@H]2C
InChIInChI=1S/C15H20O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6-7,9-10,12-14H,4-5H2,1-3H3/t7-,9+,10+,12-,13+,14+/m1/s1
InChIKeyFJKWKEZAHVWIOR-ZRWWOAQGSA-N
MW248.32 g/mol
LogP2.36
Rot. Bonds

About (3S,3aS,6R,6aS,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,7-dione

(3S,3aS,6R,6aS,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,7-dione (PubChem CID 163007860) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3S,3aS,6R,6aS,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,7-dione.

Molecular Properties

Compound Name(3S,3aS,6R,6aS,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,7-dione
PubChem CID163007860
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3S,3aS,6R,6aS,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,7-dione
SMILESCC1=CC(=O)[C@@H]2[C@H]1[C@H]1OC(=O)[C@@H](C)[C@@H]1CC[C@H]2C
InChIInChI=1S/C15H20O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6-7,9-10,12-14H,4-5H2,1-3H3/t7-,9+,10+,12-,13+,14+/m1/s1
InChIKeyFJKWKEZAHVWIOR-ZRWWOAQGSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,3aS,6R,6aS,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,7-dione with MolForge

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Related Compounds

(3R,3aS,6aS,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,7-dione
CID 10243737
3,7-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 14344498
(3S,3aS,6S,6aS,9aR,9bS)-3,6-dimethyl-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,7-dione
CID 10646086
(3S,3aS,5aR,6S,9aR,9bS)-6-hydroxy-3,5a,9-trimethyl-3a,4,5,6,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-2,7-dione
CID 162975960
[(3R,3aS,4R,6R,6aR,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162924638
(3S,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
CID 68649943
(3S,3aS,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
CID 16760094
(3S,3aR,9aR,9bR)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
CID 124775331
(3S,3aR,7aS)-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 10511262
(1R,2S,5S,6S,12S,15R)-5,14-dimethyl-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-8,13-diene-4,10-dione
CID 163038260
5,14-dimethyl-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-8,13-diene-4,10-dione
CID 163038259
3,6,9-trimethyl-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one
CID 14355827

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6R,6aS,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,7-dione?
The IUPAC name of (3S,3aS,6R,6aS,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,7-dione (CID 163007860) is (3S,3aS,6R,6aS,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,7-dione.
What is the SMILES notation for (3S,3aS,6R,6aS,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,7-dione?
The canonical SMILES for (3S,3aS,6R,6aS,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,7-dione is CC1=CC(=O)[C@@H]2[C@H]1[C@H]1OC(=O)[C@@H](C)[C@@H]1CC[C@H]2C.
What is the InChIKey of (3S,3aS,6R,6aS,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,7-dione?
The InChIKey is FJKWKEZAHVWIOR-ZRWWOAQGSA-N. The full InChI is InChI=1S/C15H20O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6-7,9-10,12-14H,4-5H2,1-3H3/t7-,9+,10+,12-,13+,14+/m1/s1.
What are the key properties of (3S,3aS,6R,6aS,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,7-dione?
(3S,3aS,6R,6aS,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,7-dione has a molecular weight of 248.32 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6R,6aS,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,7-dione is sourced from PubChem (CID 163007860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).