1-[(1S,2R,4S,5R)-2-hydroxy-2-methyl-4,5-dinaphthalen-1-ylcyclopentyl]ethanone

C28H26O2 — CID 101338908

IUPAC1-[(1S,2R,4S,5R)-2-hydroxy-2-methyl-4,5-dinaphthalen-1-ylcyclopentyl]ethanone
SMILESCC(=O)[C@H]1[C@H](c2cccc3ccccc23)[C@@H](c2cccc3ccccc23)C[C@@]1(C)O
InChIInChI=1S/C28H26O2/c1-18(29)27-26(24-16-8-12-20-10-4-6-14-22(20)24)25(17-28(27,2)30)23-15-7-11-19-9-3-5-13-21(19)23/h3-16,25-27,30H,17H2,1-2H3/t25-,26-,27+,28-/m1/s1
InChIKeyMIBXLIFDWFSERP-ZZXHUEHTSA-N
MW394.51 g/mol
LogP6.22
Rot. Bonds3

About 1-[(1S,2R,4S,5R)-2-hydroxy-2-methyl-4,5-dinaphthalen-1-ylcyclopentyl]ethanone

1-[(1S,2R,4S,5R)-2-hydroxy-2-methyl-4,5-dinaphthalen-1-ylcyclopentyl]ethanone (PubChem CID 101338908) has the molecular formula C28H26O2 and a molecular weight of 394.51 g/mol. Its IUPAC name is 1-[(1S,2R,4S,5R)-2-hydroxy-2-methyl-4,5-dinaphthalen-1-ylcyclopentyl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R,4S,5R)-2-hydroxy-2-methyl-4,5-dinaphthalen-1-ylcyclopentyl]ethanone
PubChem CID101338908
Molecular FormulaC28H26O2
Molecular Weight394.51 g/mol
Exact Mass394.19
IUPAC Name1-[(1S,2R,4S,5R)-2-hydroxy-2-methyl-4,5-dinaphthalen-1-ylcyclopentyl]ethanone
SMILESCC(=O)[C@H]1[C@H](c2cccc3ccccc23)[C@@H](c2cccc3ccccc23)C[C@@]1(C)O
InChIInChI=1S/C28H26O2/c1-18(29)27-26(24-16-8-12-20-10-4-6-14-22(20)24)25(17-28(27,2)30)23-15-7-11-19-9-3-5-13-21(19)23/h3-16,25-27,30H,17H2,1-2H3/t25-,26-,27+,28-/m1/s1
InChIKeyMIBXLIFDWFSERP-ZZXHUEHTSA-N
XLogP6.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.51
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4S,5R)-2-hydroxy-2-methyl-4,5-dinaphthalen-1-ylcyclopentyl]ethanone?
The IUPAC name of 1-[(1S,2R,4S,5R)-2-hydroxy-2-methyl-4,5-dinaphthalen-1-ylcyclopentyl]ethanone (CID 101338908) is 1-[(1S,2R,4S,5R)-2-hydroxy-2-methyl-4,5-dinaphthalen-1-ylcyclopentyl]ethanone.
What is the SMILES notation for 1-[(1S,2R,4S,5R)-2-hydroxy-2-methyl-4,5-dinaphthalen-1-ylcyclopentyl]ethanone?
The canonical SMILES for 1-[(1S,2R,4S,5R)-2-hydroxy-2-methyl-4,5-dinaphthalen-1-ylcyclopentyl]ethanone is CC(=O)[C@H]1[C@H](c2cccc3ccccc23)[C@@H](c2cccc3ccccc23)C[C@@]1(C)O.
What is the InChIKey of 1-[(1S,2R,4S,5R)-2-hydroxy-2-methyl-4,5-dinaphthalen-1-ylcyclopentyl]ethanone?
The InChIKey is MIBXLIFDWFSERP-ZZXHUEHTSA-N. The full InChI is InChI=1S/C28H26O2/c1-18(29)27-26(24-16-8-12-20-10-4-6-14-22(20)24)25(17-28(27,2)30)23-15-7-11-19-9-3-5-13-21(19)23/h3-16,25-27,30H,17H2,1-2H3/t25-,26-,27+,28-/m1/s1.
What are the key properties of 1-[(1S,2R,4S,5R)-2-hydroxy-2-methyl-4,5-dinaphthalen-1-ylcyclopentyl]ethanone?
1-[(1S,2R,4S,5R)-2-hydroxy-2-methyl-4,5-dinaphthalen-1-ylcyclopentyl]ethanone has a molecular weight of 394.51 g/mol, XLogP of 6.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4S,5R)-2-hydroxy-2-methyl-4,5-dinaphthalen-1-ylcyclopentyl]ethanone is sourced from PubChem (CID 101338908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).