3-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one

C19H26O3 — CID 171117851

IUPAC3-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
SMILESC[C@@H]1CC[C@@]2(C)C(=O)C=CC[C@@H]2[C@@]1(C)CCC1=CC(=O)OC1
InChIInChI=1S/C19H26O3/c1-13-7-9-19(3)15(5-4-6-16(19)20)18(13,2)10-8-14-11-17(21)22-12-14/h4,6,11,13,15H,5,7-10,12H2,1-3H3/t13-,15-,18+,19-/m1/s1
InChIKeyIKWPAZYIBBJEQO-OYYCAODRSA-N
MW302.41 g/mol
LogP3.84
Rot. Bonds3

About 3-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one

3-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one (PubChem CID 171117851) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is 3-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
PubChem CID171117851
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name3-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
SMILESC[C@@H]1CC[C@@]2(C)C(=O)C=CC[C@@H]2[C@@]1(C)CCC1=CC(=O)OC1
InChIInChI=1S/C19H26O3/c1-13-7-9-19(3)15(5-4-6-16(19)20)18(13,2)10-8-14-11-17(21)22-12-14/h4,6,11,13,15H,5,7-10,12H2,1-3H3/t13-,15-,18+,19-/m1/s1
InChIKeyIKWPAZYIBBJEQO-OYYCAODRSA-N
XLogP3.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
The IUPAC name of 3-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one (CID 171117851) is 3-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one.
What is the SMILES notation for 3-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
The canonical SMILES for 3-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one is C[C@@H]1CC[C@@]2(C)C(=O)C=CC[C@@H]2[C@@]1(C)CCC1=CC(=O)OC1.
What is the InChIKey of 3-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
The InChIKey is IKWPAZYIBBJEQO-OYYCAODRSA-N. The full InChI is InChI=1S/C19H26O3/c1-13-7-9-19(3)15(5-4-6-16(19)20)18(13,2)10-8-14-11-17(21)22-12-14/h4,6,11,13,15H,5,7-10,12H2,1-3H3/t13-,15-,18+,19-/m1/s1.
What are the key properties of 3-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
3-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one has a molecular weight of 302.41 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one is sourced from PubChem (CID 171117851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).