4-[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 11370504

IUPAC4-[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=CCOC2=O)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1=O
InChIInChI=1S/C20H28O3/c1-13-15(7-6-14-8-11-23-18(14)22)20(4)10-5-9-19(2,3)17(20)12-16(13)21/h8,17H,5-7,9-12H2,1-4H3/t17-,20+/m0/s1
InChIKeyMOSHRBDKOZMXHA-FXAWDEMLSA-N
MW316.44 g/mol
LogP4.37
Rot. Bonds3

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

4-[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 11370504) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 4-[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 Name4-[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 CID11370504
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name4-[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=CCOC2=O)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1=O
InChIInChI=1S/C20H28O3/c1-13-15(7-6-14-8-11-23-18(14)22)20(4)10-5-9-19(2,3)17(20)12-16(13)21/h8,17H,5-7,9-12H2,1-4H3/t17-,20+/m0/s1
InChIKeyMOSHRBDKOZMXHA-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 4-[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 4-[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 4-[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 11370504) is 4-[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 4-[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 4-[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=CCOC2=O)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1=O.
What is the InChIKey of 4-[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 MOSHRBDKOZMXHA-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H28O3/c1-13-15(7-6-14-8-11-23-18(14)22)20(4)10-5-9-19(2,3)17(20)12-16(13)21/h8,17H,5-7,9-12H2,1-4H3/t17-,20+/m0/s1.
What are the key properties of 4-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
4-[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 4-[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 11370504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).