4-[(E)-2-[(1S,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethenyl]-2H-furan-5-one

C20H26O3 — CID 46209660

IUPAC4-[(E)-2-[(1S,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethenyl]-2H-furan-5-one
SMILESC=C1CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1/C=C/C1=CCOC1=O
InChIInChI=1S/C20H26O3/c1-13-5-8-16-19(2,3)17(21)9-11-20(16,4)15(13)7-6-14-10-12-23-18(14)22/h6-7,10,15-16H,1,5,8-9,11-12H2,2-4H3/b7-6+/t15-,16-,20+/m0/s1
InChIKeyKTDQCVXTCDFYFT-GXYXAFEBSA-N
MW314.43 g/mol
LogP4.00
Rot. Bonds2

About 4-[(E)-2-[(1S,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethenyl]-2H-furan-5-one

4-[(E)-2-[(1S,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethenyl]-2H-furan-5-one (PubChem CID 46209660) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is 4-[(E)-2-[(1S,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethenyl]-2H-furan-5-one.

Molecular Properties

Compound Name4-[(E)-2-[(1S,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethenyl]-2H-furan-5-one
PubChem CID46209660
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name4-[(E)-2-[(1S,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethenyl]-2H-furan-5-one
SMILESC=C1CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1/C=C/C1=CCOC1=O
InChIInChI=1S/C20H26O3/c1-13-5-8-16-19(2,3)17(21)9-11-20(16,4)15(13)7-6-14-10-12-23-18(14)22/h6-7,10,15-16H,1,5,8-9,11-12H2,2-4H3/b7-6+/t15-,16-,20+/m0/s1
InChIKeyKTDQCVXTCDFYFT-GXYXAFEBSA-N
XLogP4.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[(1S,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethenyl]-2H-furan-5-one?
The IUPAC name of 4-[(E)-2-[(1S,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethenyl]-2H-furan-5-one (CID 46209660) is 4-[(E)-2-[(1S,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethenyl]-2H-furan-5-one.
What is the SMILES notation for 4-[(E)-2-[(1S,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethenyl]-2H-furan-5-one?
The canonical SMILES for 4-[(E)-2-[(1S,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethenyl]-2H-furan-5-one is C=C1CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1/C=C/C1=CCOC1=O.
What is the InChIKey of 4-[(E)-2-[(1S,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethenyl]-2H-furan-5-one?
The InChIKey is KTDQCVXTCDFYFT-GXYXAFEBSA-N. The full InChI is InChI=1S/C20H26O3/c1-13-5-8-16-19(2,3)17(21)9-11-20(16,4)15(13)7-6-14-10-12-23-18(14)22/h6-7,10,15-16H,1,5,8-9,11-12H2,2-4H3/b7-6+/t15-,16-,20+/m0/s1.
What are the key properties of 4-[(E)-2-[(1S,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethenyl]-2H-furan-5-one?
4-[(E)-2-[(1S,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethenyl]-2H-furan-5-one has a molecular weight of 314.43 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[(1S,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethenyl]-2H-furan-5-one is sourced from PubChem (CID 46209660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).