3-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2H-furan-5-one

C20H28O3 — CID 11232340

IUPAC3-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2H-furan-5-one
SMILESCC1=C(CCC2=CC(=O)OC2)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1=O
InChIInChI=1S/C20H28O3/c1-13-15(7-6-14-10-18(22)23-12-14)20(4)9-5-8-19(2,3)17(20)11-16(13)21/h10,17H,5-9,11-12H2,1-4H3/t17-,20+/m0/s1
InChIKeyPYQGOKBLFCVMKS-FXAWDEMLSA-N
MW316.44 g/mol
LogP4.37
Rot. Bonds3

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

3-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2H-furan-5-one (PubChem CID 11232340) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 3-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2H-furan-5-one
PubChem CID11232340
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name3-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2H-furan-5-one
SMILESCC1=C(CCC2=CC(=O)OC2)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1=O
InChIInChI=1S/C20H28O3/c1-13-15(7-6-14-10-18(22)23-12-14)20(4)9-5-8-19(2,3)17(20)11-16(13)21/h10,17H,5-9,11-12H2,1-4H3/t17-,20+/m0/s1
InChIKeyPYQGOKBLFCVMKS-FXAWDEMLSA-N
XLogP4.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-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-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
The IUPAC name of 3-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2H-furan-5-one (CID 11232340) is 3-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2H-furan-5-one.
What is the SMILES notation for 3-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
The canonical SMILES for 3-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2H-furan-5-one is CC1=C(CCC2=CC(=O)OC2)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1=O.
What is the InChIKey of 3-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
The InChIKey is PYQGOKBLFCVMKS-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H28O3/c1-13-15(7-6-14-10-18(22)23-12-14)20(4)9-5-8-19(2,3)17(20)11-16(13)21/h10,17H,5-9,11-12H2,1-4H3/t17-,20+/m0/s1.
What are the key properties of 3-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
3-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2H-furan-5-one has a molecular weight of 316.44 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2H-furan-5-one is sourced from PubChem (CID 11232340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).