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

C15H18O3 — CID 23635550

IUPAC(3R,3aS,6S,6aR,9bS)-3,6,9-trimethyl-3,3a,6,6a,7,9b-hexahydroazuleno[4,5-b]furan-2,8-dione
SMILESCC1=C2[C@H]3OC(=O)[C@H](C)[C@@H]3C=C[C@H](C)[C@H]2CC1=O
InChIInChI=1S/C15H18O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h4-5,7-8,10-11,14H,6H2,1-3H3/t7-,8+,10-,11+,14-/m0/s1
InChIKeyUZIPALMDIBZJCH-FATDGTKTSA-N
MW246.31 g/mol
LogP2.28
Rot. Bonds

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

(3R,3aS,6S,6aR,9bS)-3,6,9-trimethyl-3,3a,6,6a,7,9b-hexahydroazuleno[4,5-b]furan-2,8-dione (PubChem CID 23635550) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (3R,3aS,6S,6aR,9bS)-3,6,9-trimethyl-3,3a,6,6a,7,9b-hexahydroazuleno[4,5-b]furan-2,8-dione.

Molecular Properties

Compound Name(3R,3aS,6S,6aR,9bS)-3,6,9-trimethyl-3,3a,6,6a,7,9b-hexahydroazuleno[4,5-b]furan-2,8-dione
PubChem CID23635550
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(3R,3aS,6S,6aR,9bS)-3,6,9-trimethyl-3,3a,6,6a,7,9b-hexahydroazuleno[4,5-b]furan-2,8-dione
SMILESCC1=C2[C@H]3OC(=O)[C@H](C)[C@@H]3C=C[C@H](C)[C@H]2CC1=O
InChIInChI=1S/C15H18O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h4-5,7-8,10-11,14H,6H2,1-3H3/t7-,8+,10-,11+,14-/m0/s1
InChIKeyUZIPALMDIBZJCH-FATDGTKTSA-N
XLogP2.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6S,6aR,9bS)-3,6,9-trimethyl-3,3a,6,6a,7,9b-hexahydroazuleno[4,5-b]furan-2,8-dione?
The IUPAC name of (3R,3aS,6S,6aR,9bS)-3,6,9-trimethyl-3,3a,6,6a,7,9b-hexahydroazuleno[4,5-b]furan-2,8-dione (CID 23635550) is (3R,3aS,6S,6aR,9bS)-3,6,9-trimethyl-3,3a,6,6a,7,9b-hexahydroazuleno[4,5-b]furan-2,8-dione.
What is the SMILES notation for (3R,3aS,6S,6aR,9bS)-3,6,9-trimethyl-3,3a,6,6a,7,9b-hexahydroazuleno[4,5-b]furan-2,8-dione?
The canonical SMILES for (3R,3aS,6S,6aR,9bS)-3,6,9-trimethyl-3,3a,6,6a,7,9b-hexahydroazuleno[4,5-b]furan-2,8-dione is CC1=C2[C@H]3OC(=O)[C@H](C)[C@@H]3C=C[C@H](C)[C@H]2CC1=O.
What is the InChIKey of (3R,3aS,6S,6aR,9bS)-3,6,9-trimethyl-3,3a,6,6a,7,9b-hexahydroazuleno[4,5-b]furan-2,8-dione?
The InChIKey is UZIPALMDIBZJCH-FATDGTKTSA-N. The full InChI is InChI=1S/C15H18O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h4-5,7-8,10-11,14H,6H2,1-3H3/t7-,8+,10-,11+,14-/m0/s1.
What are the key properties of (3R,3aS,6S,6aR,9bS)-3,6,9-trimethyl-3,3a,6,6a,7,9b-hexahydroazuleno[4,5-b]furan-2,8-dione?
(3R,3aS,6S,6aR,9bS)-3,6,9-trimethyl-3,3a,6,6a,7,9b-hexahydroazuleno[4,5-b]furan-2,8-dione has a molecular weight of 246.31 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6S,6aR,9bS)-3,6,9-trimethyl-3,3a,6,6a,7,9b-hexahydroazuleno[4,5-b]furan-2,8-dione is sourced from PubChem (CID 23635550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).