[(1S,2R)-2-hydroxycycloheptyl] benzoate

C14H18O3 — CID 56958407

IUPAC[(1S,2R)-2-hydroxycycloheptyl] benzoate
SMILESO=C(O[C@H]1CCCCC[C@H]1O)c1ccccc1
InChIInChI=1S/C14H18O3/c15-12-9-5-2-6-10-13(12)17-14(16)11-7-3-1-4-8-11/h1,3-4,7-8,12-13,15H,2,5-6,9-10H2/t12-,13+/m1/s1
InChIKeyMSXVIJRRALNTOM-OLZOCXBDSA-N
MW234.30 g/mol
LogP2.54
Rot. Bonds2

About [(1S,2R)-2-hydroxycycloheptyl] benzoate

[(1S,2R)-2-hydroxycycloheptyl] benzoate (PubChem CID 56958407) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is [(1S,2R)-2-hydroxycycloheptyl] benzoate.

Molecular Properties

Compound Name[(1S,2R)-2-hydroxycycloheptyl] benzoate
PubChem CID56958407
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name[(1S,2R)-2-hydroxycycloheptyl] benzoate
SMILESO=C(O[C@H]1CCCCC[C@H]1O)c1ccccc1
InChIInChI=1S/C14H18O3/c15-12-9-5-2-6-10-13(12)17-14(16)11-7-3-1-4-8-11/h1,3-4,7-8,12-13,15H,2,5-6,9-10H2/t12-,13+/m1/s1
InChIKeyMSXVIJRRALNTOM-OLZOCXBDSA-N
XLogP2.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,2S)-2-bromocyclooctyl] benzoate
CID 135055560
[(1R,2R)-2-hydroxycyclohexyl] 4-(dimethylamino)benzoate
CID 15087947
(2-hydroxycyclohexyl) 2-formylbenzoate
CID 86121789
[(3R)-4-hydroxyoxan-3-yl] benzoate
CID 155182025
(14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate
CID 174194512
(4-cyclohexylcyclohexyl) benzoate
CID 20686453
[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl] benzoate
CID 44722542
2-phenoxycyclooctan-1-ol
CID 22247671
cyclohexyl benzenecarboperoxoate
CID 154097275
[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl] benzoate
CID 177439885
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
[(1R,2S)-2-(4-phenylpiperidin-1-yl)cyclohexyl] benzoate
CID 40555068

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-hydroxycycloheptyl] benzoate?
The IUPAC name of [(1S,2R)-2-hydroxycycloheptyl] benzoate (CID 56958407) is [(1S,2R)-2-hydroxycycloheptyl] benzoate.
What is the SMILES notation for [(1S,2R)-2-hydroxycycloheptyl] benzoate?
The canonical SMILES for [(1S,2R)-2-hydroxycycloheptyl] benzoate is O=C(O[C@H]1CCCCC[C@H]1O)c1ccccc1.
What is the InChIKey of [(1S,2R)-2-hydroxycycloheptyl] benzoate?
The InChIKey is MSXVIJRRALNTOM-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H18O3/c15-12-9-5-2-6-10-13(12)17-14(16)11-7-3-1-4-8-11/h1,3-4,7-8,12-13,15H,2,5-6,9-10H2/t12-,13+/m1/s1.
What are the key properties of [(1S,2R)-2-hydroxycycloheptyl] benzoate?
[(1S,2R)-2-hydroxycycloheptyl] benzoate has a molecular weight of 234.30 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-hydroxycycloheptyl] benzoate is sourced from PubChem (CID 56958407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).