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

C27H33FO4 — CID 46911163

IUPAC4-[2-[(1S,2R,4aS,8aS)-2-[(4-fluorophenyl)methoxymethyl]-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
SMILESCC1=CC(=O)C[C@H]2[C@](C)(CCC3=CCOC3=O)[C@H](COCc3ccc(F)cc3)CC[C@]12C
InChIInChI=1S/C27H33FO4/c1-18-14-23(29)15-24-26(18,2)12-9-21(17-31-16-19-4-6-22(28)7-5-19)27(24,3)11-8-20-10-13-32-25(20)30/h4-7,10,14,21,24H,8-9,11-13,15-17H2,1-3H3/t21-,24+,26+,27+/m0/s1
InChIKeyNNIQBVZVYGUHBR-ZEJPXBKLSA-N
MW440.56 g/mol
LogP5.56
Rot. Bonds7

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

4-[2-[(1S,2R,4aS,8aS)-2-[(4-fluorophenyl)methoxymethyl]-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one (PubChem CID 46911163) has the molecular formula C27H33FO4 and a molecular weight of 440.56 g/mol. Its IUPAC name is 4-[2-[(1S,2R,4aS,8aS)-2-[(4-fluorophenyl)methoxymethyl]-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one.

Molecular Properties

Compound Name4-[2-[(1S,2R,4aS,8aS)-2-[(4-fluorophenyl)methoxymethyl]-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
PubChem CID46911163
Molecular FormulaC27H33FO4
Molecular Weight440.56 g/mol
Exact Mass440.24
IUPAC Name4-[2-[(1S,2R,4aS,8aS)-2-[(4-fluorophenyl)methoxymethyl]-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
SMILESCC1=CC(=O)C[C@H]2[C@](C)(CCC3=CCOC3=O)[C@H](COCc3ccc(F)cc3)CC[C@]12C
InChIInChI=1S/C27H33FO4/c1-18-14-23(29)15-24-26(18,2)12-9-21(17-31-16-19-4-6-22(28)7-5-19)27(24,3)11-8-20-10-13-32-25(20)30/h4-7,10,14,21,24H,8-9,11-13,15-17H2,1-3H3/t21-,24+,26+,27+/m0/s1
InChIKeyNNIQBVZVYGUHBR-ZEJPXBKLSA-N
XLogP5.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.56
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[2-[(1S,2R,4aS,8aS)-2-[(4-fluorophenyl)methoxymethyl]-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-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-[(1S,2R,4aS,8aS)-2-[(4-fluorophenyl)methoxymethyl]-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
The IUPAC name of 4-[2-[(1S,2R,4aS,8aS)-2-[(4-fluorophenyl)methoxymethyl]-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one (CID 46911163) is 4-[2-[(1S,2R,4aS,8aS)-2-[(4-fluorophenyl)methoxymethyl]-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one.
What is the SMILES notation for 4-[2-[(1S,2R,4aS,8aS)-2-[(4-fluorophenyl)methoxymethyl]-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
The canonical SMILES for 4-[2-[(1S,2R,4aS,8aS)-2-[(4-fluorophenyl)methoxymethyl]-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one is CC1=CC(=O)C[C@H]2[C@](C)(CCC3=CCOC3=O)[C@H](COCc3ccc(F)cc3)CC[C@]12C.
What is the InChIKey of 4-[2-[(1S,2R,4aS,8aS)-2-[(4-fluorophenyl)methoxymethyl]-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
The InChIKey is NNIQBVZVYGUHBR-ZEJPXBKLSA-N. The full InChI is InChI=1S/C27H33FO4/c1-18-14-23(29)15-24-26(18,2)12-9-21(17-31-16-19-4-6-22(28)7-5-19)27(24,3)11-8-20-10-13-32-25(20)30/h4-7,10,14,21,24H,8-9,11-13,15-17H2,1-3H3/t21-,24+,26+,27+/m0/s1.
What are the key properties of 4-[2-[(1S,2R,4aS,8aS)-2-[(4-fluorophenyl)methoxymethyl]-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
4-[2-[(1S,2R,4aS,8aS)-2-[(4-fluorophenyl)methoxymethyl]-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one has a molecular weight of 440.56 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1S,2R,4aS,8aS)-2-[(4-fluorophenyl)methoxymethyl]-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one is sourced from PubChem (CID 46911163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).