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

C15H22O3 — CID 162888817

IUPAC(3R,3aR,6S,6aS,9aR,9bS)-3,6,9a-trimethyl-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[8,7-b]furan-2,9-dione
SMILESC[C@H]1CC[C@@H]2[C@@H](C)C(=O)O[C@@H]2[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C15H22O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h8-11,13H,4-7H2,1-3H3/t8-,9+,10+,11-,13-,15-/m0/s1
InChIKeyUAISWGZBKOGPML-JTVDQKQESA-N
MW250.34 g/mol
LogP2.58
Rot. Bonds

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

(3R,3aR,6S,6aS,9aR,9bS)-3,6,9a-trimethyl-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[8,7-b]furan-2,9-dione (PubChem CID 162888817) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3R,3aR,6S,6aS,9aR,9bS)-3,6,9a-trimethyl-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[8,7-b]furan-2,9-dione.

Molecular Properties

Compound Name(3R,3aR,6S,6aS,9aR,9bS)-3,6,9a-trimethyl-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[8,7-b]furan-2,9-dione
PubChem CID162888817
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3R,3aR,6S,6aS,9aR,9bS)-3,6,9a-trimethyl-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[8,7-b]furan-2,9-dione
SMILESC[C@H]1CC[C@@H]2[C@@H](C)C(=O)O[C@@H]2[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C15H22O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h8-11,13H,4-7H2,1-3H3/t8-,9+,10+,11-,13-,15-/m0/s1
InChIKeyUAISWGZBKOGPML-JTVDQKQESA-N
XLogP2.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,3aR,6S,6aS,9aR,9bS)-3,6,9a-trimethyl-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[8,7-b]furan-2,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6S,6aS,9aR,9bS)-3,6,9a-trimethyl-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[8,7-b]furan-2,9-dione?
The IUPAC name of (3R,3aR,6S,6aS,9aR,9bS)-3,6,9a-trimethyl-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[8,7-b]furan-2,9-dione (CID 162888817) is (3R,3aR,6S,6aS,9aR,9bS)-3,6,9a-trimethyl-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[8,7-b]furan-2,9-dione.
What is the SMILES notation for (3R,3aR,6S,6aS,9aR,9bS)-3,6,9a-trimethyl-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[8,7-b]furan-2,9-dione?
The canonical SMILES for (3R,3aR,6S,6aS,9aR,9bS)-3,6,9a-trimethyl-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[8,7-b]furan-2,9-dione is C[C@H]1CC[C@@H]2[C@@H](C)C(=O)O[C@@H]2[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (3R,3aR,6S,6aS,9aR,9bS)-3,6,9a-trimethyl-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[8,7-b]furan-2,9-dione?
The InChIKey is UAISWGZBKOGPML-JTVDQKQESA-N. The full InChI is InChI=1S/C15H22O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h8-11,13H,4-7H2,1-3H3/t8-,9+,10+,11-,13-,15-/m0/s1.
What are the key properties of (3R,3aR,6S,6aS,9aR,9bS)-3,6,9a-trimethyl-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[8,7-b]furan-2,9-dione?
(3R,3aR,6S,6aS,9aR,9bS)-3,6,9a-trimethyl-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[8,7-b]furan-2,9-dione has a molecular weight of 250.34 g/mol, XLogP of 2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6S,6aS,9aR,9bS)-3,6,9a-trimethyl-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[8,7-b]furan-2,9-dione is sourced from PubChem (CID 162888817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).