(S)-[(1S,6S)-7-bromo-7-bicyclo[4.1.0]heptanyl]-phenylmethanol

C14H17BrO — CID 7036761

IUPAC(S)-[(1S,6S)-7-bromo-7-bicyclo[4.1.0]heptanyl]-phenylmethanol
SMILESO[C@@H](c1ccccc1)C1(Br)[C@H]2CCCC[C@@H]21
InChIInChI=1S/C14H17BrO/c15-14(11-8-4-5-9-12(11)14)13(16)10-6-2-1-3-7-10/h1-3,6-7,11-13,16H,4-5,8-9H2/t11-,12-,13-/m0/s1
InChIKeyVCLHWKWUHGBUCU-AVGNSLFASA-N
MW281.19 g/mol
LogP3.67
Rot. Bonds2

About (S)-[(1S,6S)-7-bromo-7-bicyclo[4.1.0]heptanyl]-phenylmethanol

(S)-[(1S,6S)-7-bromo-7-bicyclo[4.1.0]heptanyl]-phenylmethanol (PubChem CID 7036761) has the molecular formula C14H17BrO and a molecular weight of 281.19 g/mol. Its IUPAC name is (S)-[(1S,6S)-7-bromo-7-bicyclo[4.1.0]heptanyl]-phenylmethanol.

Molecular Properties

Compound Name(S)-[(1S,6S)-7-bromo-7-bicyclo[4.1.0]heptanyl]-phenylmethanol
PubChem CID7036761
Molecular FormulaC14H17BrO
Molecular Weight281.19 g/mol
Exact Mass280.05
IUPAC Name(S)-[(1S,6S)-7-bromo-7-bicyclo[4.1.0]heptanyl]-phenylmethanol
SMILESO[C@@H](c1ccccc1)C1(Br)[C@H]2CCCC[C@@H]21
InChIInChI=1S/C14H17BrO/c15-14(11-8-4-5-9-12(11)14)13(16)10-6-2-1-3-7-10/h1-3,6-7,11-13,16H,4-5,8-9H2/t11-,12-,13-/m0/s1
InChIKeyVCLHWKWUHGBUCU-AVGNSLFASA-N
XLogP3.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(S)-cyclopentyl(phenyl)methanol
CID 36691435
(R)-cyclopentyl(phenyl)methanol
CID 38988779
(R)-[(3aR,9aR)-2-phenyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxol-2-yl]-phenylmethanol
CID 129360239
phenyl-(2-phenyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxol-2-yl)methanol
CID 56690735
(R)-cycloheptyl(phenyl)methanol
CID 94502427
6-(1-phenylpropyl)bicyclo[3.1.0]hexan-6-ol
CID 79330732
2-cyclopentyl-1-phenylethanol
CID 15629098
(S)-[(1R,2R)-1-bromo-2-methyl-2-phenylcyclopropyl]-phenylmethanol
CID 6933101
N,N-dibenzhydrylcyclohexanamine
CID 139723956
(1R)-3-cyclohexyl-1-phenylbut-3-en-1-ol
CID 134954711
[1-(diethylamino)cyclopentyl]-phenylmethanol
CID 79069863
[(1S,2R)-2-cyclohexyl-2-hydroxy-1-phenylethyl]-dimethylsulfanium iodide
CID 10691895

Frequently Asked Questions

What is the IUPAC name of (S)-[(1S,6S)-7-bromo-7-bicyclo[4.1.0]heptanyl]-phenylmethanol?
The IUPAC name of (S)-[(1S,6S)-7-bromo-7-bicyclo[4.1.0]heptanyl]-phenylmethanol (CID 7036761) is (S)-[(1S,6S)-7-bromo-7-bicyclo[4.1.0]heptanyl]-phenylmethanol.
What is the SMILES notation for (S)-[(1S,6S)-7-bromo-7-bicyclo[4.1.0]heptanyl]-phenylmethanol?
The canonical SMILES for (S)-[(1S,6S)-7-bromo-7-bicyclo[4.1.0]heptanyl]-phenylmethanol is O[C@@H](c1ccccc1)C1(Br)[C@H]2CCCC[C@@H]21.
What is the InChIKey of (S)-[(1S,6S)-7-bromo-7-bicyclo[4.1.0]heptanyl]-phenylmethanol?
The InChIKey is VCLHWKWUHGBUCU-AVGNSLFASA-N. The full InChI is InChI=1S/C14H17BrO/c15-14(11-8-4-5-9-12(11)14)13(16)10-6-2-1-3-7-10/h1-3,6-7,11-13,16H,4-5,8-9H2/t11-,12-,13-/m0/s1.
What are the key properties of (S)-[(1S,6S)-7-bromo-7-bicyclo[4.1.0]heptanyl]-phenylmethanol?
(S)-[(1S,6S)-7-bromo-7-bicyclo[4.1.0]heptanyl]-phenylmethanol has a molecular weight of 281.19 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(1S,6S)-7-bromo-7-bicyclo[4.1.0]heptanyl]-phenylmethanol is sourced from PubChem (CID 7036761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).