[(1S,2R)-2-hydroxy-2-phenylcyclopentyl]-phenylmethanone

C36H36O4 — CID 139093565

IUPAC[(1S,2R)-2-hydroxy-2-phenylcyclopentyl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@H]1CCC[C@]1(O)c1ccccc1.O=C(c1ccccc1)[C@H]1CCC[C@]1(O)c1ccccc1
InChIInChI=1S/2C18H18O2/c2*19-17(14-8-3-1-4-9-14)16-12-7-13-18(16,20)15-10-5-2-6-11-15/h2*1-6,8-11,16,20H,7,12-13H2/t2*16-,18+/m11/s1
InChIKeyMZPWPYSHMFHRFW-RQSISSSHSA-N
MW532.68 g/mol
LogP7.11
Rot. Bonds6

About [(1S,2R)-2-hydroxy-2-phenylcyclopentyl]-phenylmethanone

[(1S,2R)-2-hydroxy-2-phenylcyclopentyl]-phenylmethanone (PubChem CID 139093565) has the molecular formula C36H36O4 and a molecular weight of 532.68 g/mol. Its IUPAC name is [(1S,2R)-2-hydroxy-2-phenylcyclopentyl]-phenylmethanone.

Molecular Properties

Compound Name[(1S,2R)-2-hydroxy-2-phenylcyclopentyl]-phenylmethanone
PubChem CID139093565
Molecular FormulaC36H36O4
Molecular Weight532.68 g/mol
Exact Mass532.26
IUPAC Name[(1S,2R)-2-hydroxy-2-phenylcyclopentyl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@H]1CCC[C@]1(O)c1ccccc1.O=C(c1ccccc1)[C@H]1CCC[C@]1(O)c1ccccc1
InChIInChI=1S/2C18H18O2/c2*19-17(14-8-3-1-4-9-14)16-12-7-13-18(16,20)15-10-5-2-6-11-15/h2*1-6,8-11,16,20H,7,12-13H2/t2*16-,18+/m11/s1
InChIKeyMZPWPYSHMFHRFW-RQSISSSHSA-N
XLogP7.11
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-hydroxy-2-phenylcyclopentyl]-phenylmethanone?
The IUPAC name of [(1S,2R)-2-hydroxy-2-phenylcyclopentyl]-phenylmethanone (CID 139093565) is [(1S,2R)-2-hydroxy-2-phenylcyclopentyl]-phenylmethanone.
What is the SMILES notation for [(1S,2R)-2-hydroxy-2-phenylcyclopentyl]-phenylmethanone?
The canonical SMILES for [(1S,2R)-2-hydroxy-2-phenylcyclopentyl]-phenylmethanone is O=C(c1ccccc1)[C@H]1CCC[C@]1(O)c1ccccc1.O=C(c1ccccc1)[C@H]1CCC[C@]1(O)c1ccccc1.
What is the InChIKey of [(1S,2R)-2-hydroxy-2-phenylcyclopentyl]-phenylmethanone?
The InChIKey is MZPWPYSHMFHRFW-RQSISSSHSA-N. The full InChI is InChI=1S/2C18H18O2/c2*19-17(14-8-3-1-4-9-14)16-12-7-13-18(16,20)15-10-5-2-6-11-15/h2*1-6,8-11,16,20H,7,12-13H2/t2*16-,18+/m11/s1.
What are the key properties of [(1S,2R)-2-hydroxy-2-phenylcyclopentyl]-phenylmethanone?
[(1S,2R)-2-hydroxy-2-phenylcyclopentyl]-phenylmethanone has a molecular weight of 532.68 g/mol, XLogP of 7.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-hydroxy-2-phenylcyclopentyl]-phenylmethanone is sourced from PubChem (CID 139093565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).