(1R,3aR,5R,5aR,9aR)-1,5,8-trimethyl-1,3a,4,5,5a,9a-hexahydroazuleno[6,5-b]furan-2,6-dione

C15H18O3 — CID 14414291

IUPAC(1R,3aR,5R,5aR,9aR)-1,5,8-trimethyl-1,3a,4,5,5a,9a-hexahydroazuleno[6,5-b]furan-2,6-dione
SMILESCC1=CC(=O)[C@H]2C1=C[C@H]1[C@@H](C[C@H]2C)OC(=O)[C@@H]1C
InChIInChI=1S/C15H18O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4,6,8-9,11,13-14H,5H2,1-3H3/t8-,9-,11-,13-,14-/m1/s1
InChIKeyYOPJHDKQQYELDA-QELSEJFDSA-N
MW246.31 g/mol
LogP2.28
Rot. Bonds

About (1R,3aR,5R,5aR,9aR)-1,5,8-trimethyl-1,3a,4,5,5a,9a-hexahydroazuleno[6,5-b]furan-2,6-dione

(1R,3aR,5R,5aR,9aR)-1,5,8-trimethyl-1,3a,4,5,5a,9a-hexahydroazuleno[6,5-b]furan-2,6-dione (PubChem CID 14414291) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (1R,3aR,5R,5aR,9aR)-1,5,8-trimethyl-1,3a,4,5,5a,9a-hexahydroazuleno[6,5-b]furan-2,6-dione.

Molecular Properties

Compound Name(1R,3aR,5R,5aR,9aR)-1,5,8-trimethyl-1,3a,4,5,5a,9a-hexahydroazuleno[6,5-b]furan-2,6-dione
PubChem CID14414291
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(1R,3aR,5R,5aR,9aR)-1,5,8-trimethyl-1,3a,4,5,5a,9a-hexahydroazuleno[6,5-b]furan-2,6-dione
SMILESCC1=CC(=O)[C@H]2C1=C[C@H]1[C@@H](C[C@H]2C)OC(=O)[C@@H]1C
InChIInChI=1S/C15H18O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4,6,8-9,11,13-14H,5H2,1-3H3/t8-,9-,11-,13-,14-/m1/s1
InChIKeyYOPJHDKQQYELDA-QELSEJFDSA-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

Analyze (1R,3aR,5R,5aR,9aR)-1,5,8-trimethyl-1,3a,4,5,5a,9a-hexahydroazuleno[6,5-b]furan-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,5R,5aR,9aR)-1,5,8-trimethyl-1,3a,4,5,5a,9a-hexahydroazuleno[6,5-b]furan-2,6-dione?
The IUPAC name of (1R,3aR,5R,5aR,9aR)-1,5,8-trimethyl-1,3a,4,5,5a,9a-hexahydroazuleno[6,5-b]furan-2,6-dione (CID 14414291) is (1R,3aR,5R,5aR,9aR)-1,5,8-trimethyl-1,3a,4,5,5a,9a-hexahydroazuleno[6,5-b]furan-2,6-dione.
What is the SMILES notation for (1R,3aR,5R,5aR,9aR)-1,5,8-trimethyl-1,3a,4,5,5a,9a-hexahydroazuleno[6,5-b]furan-2,6-dione?
The canonical SMILES for (1R,3aR,5R,5aR,9aR)-1,5,8-trimethyl-1,3a,4,5,5a,9a-hexahydroazuleno[6,5-b]furan-2,6-dione is CC1=CC(=O)[C@H]2C1=C[C@H]1[C@@H](C[C@H]2C)OC(=O)[C@@H]1C.
What is the InChIKey of (1R,3aR,5R,5aR,9aR)-1,5,8-trimethyl-1,3a,4,5,5a,9a-hexahydroazuleno[6,5-b]furan-2,6-dione?
The InChIKey is YOPJHDKQQYELDA-QELSEJFDSA-N. The full InChI is InChI=1S/C15H18O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4,6,8-9,11,13-14H,5H2,1-3H3/t8-,9-,11-,13-,14-/m1/s1.
What are the key properties of (1R,3aR,5R,5aR,9aR)-1,5,8-trimethyl-1,3a,4,5,5a,9a-hexahydroazuleno[6,5-b]furan-2,6-dione?
(1R,3aR,5R,5aR,9aR)-1,5,8-trimethyl-1,3a,4,5,5a,9a-hexahydroazuleno[6,5-b]furan-2,6-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 (1R,3aR,5R,5aR,9aR)-1,5,8-trimethyl-1,3a,4,5,5a,9a-hexahydroazuleno[6,5-b]furan-2,6-dione is sourced from PubChem (CID 14414291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).