(2R)-2-[(S)-hydroxy(phenyl)methyl]cycloheptan-1-one

C14H18O2 — CID 12754674

IUPAC(2R)-2-[(S)-hydroxy(phenyl)methyl]cycloheptan-1-one
SMILESO=C1CCCCC[C@@H]1[C@H](O)c1ccccc1
InChIInChI=1S/C14H18O2/c15-13-10-6-2-5-9-12(13)14(16)11-7-3-1-4-8-11/h1,3-4,7-8,12,14,16H,2,5-6,9-10H2/t12-,14+/m0/s1
InChIKeyKHULYCXRCPVMGI-GXTWGEPZSA-N
MW218.30 g/mol
LogP2.87
Rot. Bonds2

About (2R)-2-[(S)-hydroxy(phenyl)methyl]cycloheptan-1-one

(2R)-2-[(S)-hydroxy(phenyl)methyl]cycloheptan-1-one (PubChem CID 12754674) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (2R)-2-[(S)-hydroxy(phenyl)methyl]cycloheptan-1-one.

Molecular Properties

Compound Name(2R)-2-[(S)-hydroxy(phenyl)methyl]cycloheptan-1-one
PubChem CID12754674
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(2R)-2-[(S)-hydroxy(phenyl)methyl]cycloheptan-1-one
SMILESO=C1CCCCC[C@@H]1[C@H](O)c1ccccc1
InChIInChI=1S/C14H18O2/c15-13-10-6-2-5-9-12(13)14(16)11-7-3-1-4-8-11/h1,3-4,7-8,12,14,16H,2,5-6,9-10H2/t12-,14+/m0/s1
InChIKeyKHULYCXRCPVMGI-GXTWGEPZSA-N
XLogP2.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(S)-hydroxy(phenyl)methyl]cycloheptan-1-one?
The IUPAC name of (2R)-2-[(S)-hydroxy(phenyl)methyl]cycloheptan-1-one (CID 12754674) is (2R)-2-[(S)-hydroxy(phenyl)methyl]cycloheptan-1-one.
What is the SMILES notation for (2R)-2-[(S)-hydroxy(phenyl)methyl]cycloheptan-1-one?
The canonical SMILES for (2R)-2-[(S)-hydroxy(phenyl)methyl]cycloheptan-1-one is O=C1CCCCC[C@@H]1[C@H](O)c1ccccc1.
What is the InChIKey of (2R)-2-[(S)-hydroxy(phenyl)methyl]cycloheptan-1-one?
The InChIKey is KHULYCXRCPVMGI-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H18O2/c15-13-10-6-2-5-9-12(13)14(16)11-7-3-1-4-8-11/h1,3-4,7-8,12,14,16H,2,5-6,9-10H2/t12-,14+/m0/s1.
What are the key properties of (2R)-2-[(S)-hydroxy(phenyl)methyl]cycloheptan-1-one?
(2R)-2-[(S)-hydroxy(phenyl)methyl]cycloheptan-1-one has a molecular weight of 218.30 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(S)-hydroxy(phenyl)methyl]cycloheptan-1-one is sourced from PubChem (CID 12754674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).