(3S,3aS,6S,6aS,9aR,9bR)-3,6,9a-trimethyl-3a,4,5,6,6a,9b-hexahydro-3H-azuleno[8,7-b]furan-2,9-dione

C15H20O3 — CID 10658193

IUPAC(3S,3aS,6S,6aS,9aR,9bR)-3,6,9a-trimethyl-3a,4,5,6,6a,9b-hexahydro-3H-azuleno[8,7-b]furan-2,9-dione
SMILESC[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@H]1C=CC(=O)[C@]12C
InChIInChI=1S/C15H20O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h6-11,13H,4-5H2,1-3H3/t8-,9-,10-,11+,13+,15-/m0/s1
InChIKeyDVCXNIHYLQWNNZ-JWJCIKSLSA-N
MW248.32 g/mol
LogP2.36
Rot. Bonds

About (3S,3aS,6S,6aS,9aR,9bR)-3,6,9a-trimethyl-3a,4,5,6,6a,9b-hexahydro-3H-azuleno[8,7-b]furan-2,9-dione

(3S,3aS,6S,6aS,9aR,9bR)-3,6,9a-trimethyl-3a,4,5,6,6a,9b-hexahydro-3H-azuleno[8,7-b]furan-2,9-dione (PubChem CID 10658193) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3S,3aS,6S,6aS,9aR,9bR)-3,6,9a-trimethyl-3a,4,5,6,6a,9b-hexahydro-3H-azuleno[8,7-b]furan-2,9-dione.

Molecular Properties

Compound Name(3S,3aS,6S,6aS,9aR,9bR)-3,6,9a-trimethyl-3a,4,5,6,6a,9b-hexahydro-3H-azuleno[8,7-b]furan-2,9-dione
PubChem CID10658193
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3S,3aS,6S,6aS,9aR,9bR)-3,6,9a-trimethyl-3a,4,5,6,6a,9b-hexahydro-3H-azuleno[8,7-b]furan-2,9-dione
SMILESC[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@H]1C=CC(=O)[C@]12C
InChIInChI=1S/C15H20O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h6-11,13H,4-5H2,1-3H3/t8-,9-,10-,11+,13+,15-/m0/s1
InChIKeyDVCXNIHYLQWNNZ-JWJCIKSLSA-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,6S,6aS,9aR,9bR)-3,6,9a-trimethyl-3a,4,5,6,6a,9b-hexahydro-3H-azuleno[8,7-b]furan-2,9-dione with MolForge

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Related Compounds

(1S,3aR,5R,5aS,8aS,9R,9aS)-9-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,7-b]furan-2,8-dione
CID 21456122
(3S,3aS,6S,6aR,9aR,9bR)-3,6,9a-trimethyl-9-trimethylsilyloxy-3,3a,4,5,6,6a,7,9b-octahydroazuleno[4,5-b]furan-2-one
CID 10663648
1,5,8a-trimethyl-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,7-b]furan-2,8-dione
CID 163044661
(3S,3aS,6S,8S,9R,9aS,9bR)-8,9-dihydroxy-3,6,9a-trimethyl-3,3a,4,5,6,8,9,9b-octahydroazuleno[4,5-b]furan-2-one
CID 102176997
(3aR,9S,9aR,9bS)-3,9,9a-trimethyl-3,3a,4,5,7,8,9,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 22297206
6-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione
CID 162846363
(3S,3aS,6S,8aS)-3,6-dimethyl-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-2-one
CID 10631221
[(1S,3aR,5R,5aS,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] (E)-2-methylbut-2-enoate
CID 162923894
9a-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[8,7-b]furan-2,9-dione
CID 163088026
(3aS,5R,5aR,8aR,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione
CID 6325688
(3S,3aS,6S,7R,10E,11aS)-6,7-dihydroxy-3,6,10-trimethyl-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one
CID 11357666
(3R,3aS,6S,7R,8S,8aR)-8-hydroxy-3,6,8-trimethylspiro[3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-7,5'-oxolane]-2,2'-dione
CID 15599887

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6S,6aS,9aR,9bR)-3,6,9a-trimethyl-3a,4,5,6,6a,9b-hexahydro-3H-azuleno[8,7-b]furan-2,9-dione?
The IUPAC name of (3S,3aS,6S,6aS,9aR,9bR)-3,6,9a-trimethyl-3a,4,5,6,6a,9b-hexahydro-3H-azuleno[8,7-b]furan-2,9-dione (CID 10658193) is (3S,3aS,6S,6aS,9aR,9bR)-3,6,9a-trimethyl-3a,4,5,6,6a,9b-hexahydro-3H-azuleno[8,7-b]furan-2,9-dione.
What is the SMILES notation for (3S,3aS,6S,6aS,9aR,9bR)-3,6,9a-trimethyl-3a,4,5,6,6a,9b-hexahydro-3H-azuleno[8,7-b]furan-2,9-dione?
The canonical SMILES for (3S,3aS,6S,6aS,9aR,9bR)-3,6,9a-trimethyl-3a,4,5,6,6a,9b-hexahydro-3H-azuleno[8,7-b]furan-2,9-dione is C[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@H]1C=CC(=O)[C@]12C.
What is the InChIKey of (3S,3aS,6S,6aS,9aR,9bR)-3,6,9a-trimethyl-3a,4,5,6,6a,9b-hexahydro-3H-azuleno[8,7-b]furan-2,9-dione?
The InChIKey is DVCXNIHYLQWNNZ-JWJCIKSLSA-N. The full InChI is InChI=1S/C15H20O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h6-11,13H,4-5H2,1-3H3/t8-,9-,10-,11+,13+,15-/m0/s1.
What are the key properties of (3S,3aS,6S,6aS,9aR,9bR)-3,6,9a-trimethyl-3a,4,5,6,6a,9b-hexahydro-3H-azuleno[8,7-b]furan-2,9-dione?
(3S,3aS,6S,6aS,9aR,9bR)-3,6,9a-trimethyl-3a,4,5,6,6a,9b-hexahydro-3H-azuleno[8,7-b]furan-2,9-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,6S,6aS,9aR,9bR)-3,6,9a-trimethyl-3a,4,5,6,6a,9b-hexahydro-3H-azuleno[8,7-b]furan-2,9-dione is sourced from PubChem (CID 10658193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).