3-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one

C19H28O3 — CID 171117850

IUPAC3-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
SMILESC[C@@H]1CC[C@@]2(C)C(=O)CCC[C@@H]2[C@@]1(C)CCC1=CC(=O)OC1
InChIInChI=1S/C19H28O3/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/h11,13,15H,4-10,12H2,1-3H3/t13-,15-,18+,19-/m1/s1
InChIKeyKKPQORRKYRVDMV-OYYCAODRSA-N
MW304.43 g/mol
LogP4.06
Rot. Bonds3

About 3-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one

3-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one (PubChem CID 171117850) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is 3-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
PubChem CID171117850
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name3-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
SMILESC[C@@H]1CC[C@@]2(C)C(=O)CCC[C@@H]2[C@@]1(C)CCC1=CC(=O)OC1
InChIInChI=1S/C19H28O3/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/h11,13,15H,4-10,12H2,1-3H3/t13-,15-,18+,19-/m1/s1
InChIKeyKKPQORRKYRVDMV-OYYCAODRSA-N
XLogP4.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-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-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one (CID 171117850) is 3-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-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-3,4,6,7,8,8a-hexahydro-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-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one is C[C@@H]1CC[C@@]2(C)C(=O)CCC[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-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
The InChIKey is KKPQORRKYRVDMV-OYYCAODRSA-N. The full InChI is InChI=1S/C19H28O3/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/h11,13,15H,4-10,12H2,1-3H3/t13-,15-,18+,19-/m1/s1.
What are the key properties of 3-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
3-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one has a molecular weight of 304.43 g/mol, XLogP of 4.06, 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-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one is sourced from PubChem (CID 171117850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).