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

C19H28O3 — CID 171117849

IUPAC3-[2-[(1S,2R,4aS,8aS)-1,2,4a-trimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
SMILESC[C@@H]1CC[C@@]2(C)CC(=O)CC[C@@H]2[C@@]1(C)CCC1=CC(=O)OC1
InChIInChI=1S/C19H28O3/c1-13-6-8-18(2)11-15(20)4-5-16(18)19(13,3)9-7-14-10-17(21)22-12-14/h10,13,16H,4-9,11-12H2,1-3H3/t13-,16+,18+,19+/m1/s1
InChIKeyXNBMRKUPQQHIBQ-JXIYXGQPSA-N
MW304.43 g/mol
LogP4.06
Rot. Bonds3

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

3-[2-[(1S,2R,4aS,8aS)-1,2,4a-trimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one (PubChem CID 171117849) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is 3-[2-[(1S,2R,4aS,8aS)-1,2,4a-trimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[2-[(1S,2R,4aS,8aS)-1,2,4a-trimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
PubChem CID171117849
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name3-[2-[(1S,2R,4aS,8aS)-1,2,4a-trimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
SMILESC[C@@H]1CC[C@@]2(C)CC(=O)CC[C@@H]2[C@@]1(C)CCC1=CC(=O)OC1
InChIInChI=1S/C19H28O3/c1-13-6-8-18(2)11-15(20)4-5-16(18)19(13,3)9-7-14-10-17(21)22-12-14/h10,13,16H,4-9,11-12H2,1-3H3/t13-,16+,18+,19+/m1/s1
InChIKeyXNBMRKUPQQHIBQ-JXIYXGQPSA-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,4aS,8aS)-1,2,4a-trimethyl-6-oxo-3,4,5,7,8,8a-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,4aS,8aS)-1,2,4a-trimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
The IUPAC name of 3-[2-[(1S,2R,4aS,8aS)-1,2,4a-trimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one (CID 171117849) is 3-[2-[(1S,2R,4aS,8aS)-1,2,4a-trimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one.
What is the SMILES notation for 3-[2-[(1S,2R,4aS,8aS)-1,2,4a-trimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
The canonical SMILES for 3-[2-[(1S,2R,4aS,8aS)-1,2,4a-trimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one is C[C@@H]1CC[C@@]2(C)CC(=O)CC[C@@H]2[C@@]1(C)CCC1=CC(=O)OC1.
What is the InChIKey of 3-[2-[(1S,2R,4aS,8aS)-1,2,4a-trimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
The InChIKey is XNBMRKUPQQHIBQ-JXIYXGQPSA-N. The full InChI is InChI=1S/C19H28O3/c1-13-6-8-18(2)11-15(20)4-5-16(18)19(13,3)9-7-14-10-17(21)22-12-14/h10,13,16H,4-9,11-12H2,1-3H3/t13-,16+,18+,19+/m1/s1.
What are the key properties of 3-[2-[(1S,2R,4aS,8aS)-1,2,4a-trimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
3-[2-[(1S,2R,4aS,8aS)-1,2,4a-trimethyl-6-oxo-3,4,5,7,8,8a-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,4aS,8aS)-1,2,4a-trimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one is sourced from PubChem (CID 171117849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).