(3aS,6aR)-2-hydroxy-6a-phenyl-3a,4,5,6-tetrahydro-3H-cyclopenta[d]oxaborole

C12H15BO2 — CID 135044453

IUPAC(3aS,6aR)-2-hydroxy-6a-phenyl-3a,4,5,6-tetrahydro-3H-cyclopenta[d]oxaborole
SMILESOB1C[C@H]2CCC[C@@]2(c2ccccc2)O1
InChIInChI=1S/C12H15BO2/c14-13-9-11-7-4-8-12(11,15-13)10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,7-9H2/t11-,12+/m1/s1
InChIKeyZOXHZIZEWXSHNT-NEPJUHHUSA-N
MW202.06 g/mol
LogP2.19
Rot. Bonds1

About (3aS,6aR)-2-hydroxy-6a-phenyl-3a,4,5,6-tetrahydro-3H-cyclopenta[d]oxaborole

(3aS,6aR)-2-hydroxy-6a-phenyl-3a,4,5,6-tetrahydro-3H-cyclopenta[d]oxaborole (PubChem CID 135044453) has the molecular formula C12H15BO2 and a molecular weight of 202.06 g/mol. Its IUPAC name is (3aS,6aR)-2-hydroxy-6a-phenyl-3a,4,5,6-tetrahydro-3H-cyclopenta[d]oxaborole.

Molecular Properties

Compound Name(3aS,6aR)-2-hydroxy-6a-phenyl-3a,4,5,6-tetrahydro-3H-cyclopenta[d]oxaborole
PubChem CID135044453
Molecular FormulaC12H15BO2
Molecular Weight202.06 g/mol
Exact Mass202.12
IUPAC Name(3aS,6aR)-2-hydroxy-6a-phenyl-3a,4,5,6-tetrahydro-3H-cyclopenta[d]oxaborole
SMILESOB1C[C@H]2CCC[C@@]2(c2ccccc2)O1
InChIInChI=1S/C12H15BO2/c14-13-9-11-7-4-8-12(11,15-13)10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,7-9H2/t11-,12+/m1/s1
InChIKeyZOXHZIZEWXSHNT-NEPJUHHUSA-N
XLogP2.19
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.06
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8a-phenyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene
CID 611743
1-phenyl-2-oxabicyclo[4.1.0]heptane
CID 154332997
trimethyl-(6-phenyl-7-oxabicyclo[4.1.0]heptan-2-yl)silane
CID 12510725
1-phenylbicyclo[4.1.0]heptane
CID 582374
cyclopentyl(phenyl)methanone;2-cyclopentyl-2-phenyloxirane
CID 159892140
[(2S,6S)-6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl]methyl-trimethylazanium
CID 46188794
(4aS,8aS)-8a-phenyl-2,3,4,4a,5,6,7,8-octahydrobenzo[b][1,4]oxazin-4-ium
CID 166441566
2-cyclohexyl-2,6-diphenylcyclohexan-1-ol
CID 130286217
(3aR,7aS)-7a-phenyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
CID 58954920
9-cyclopentyl-9-phenylfluorene
CID 59853281
4-methyl-6-phenyl-3,14-dioxa-2-boratricyclo[5.3.3.12,6]tetradec-4-ene
CID 100936941
cis-(1R,2R)-2-methyl-1-phenylcyclopentan-1-ol
CID 12611391

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-hydroxy-6a-phenyl-3a,4,5,6-tetrahydro-3H-cyclopenta[d]oxaborole?
The IUPAC name of (3aS,6aR)-2-hydroxy-6a-phenyl-3a,4,5,6-tetrahydro-3H-cyclopenta[d]oxaborole (CID 135044453) is (3aS,6aR)-2-hydroxy-6a-phenyl-3a,4,5,6-tetrahydro-3H-cyclopenta[d]oxaborole.
What is the SMILES notation for (3aS,6aR)-2-hydroxy-6a-phenyl-3a,4,5,6-tetrahydro-3H-cyclopenta[d]oxaborole?
The canonical SMILES for (3aS,6aR)-2-hydroxy-6a-phenyl-3a,4,5,6-tetrahydro-3H-cyclopenta[d]oxaborole is OB1C[C@H]2CCC[C@@]2(c2ccccc2)O1.
What is the InChIKey of (3aS,6aR)-2-hydroxy-6a-phenyl-3a,4,5,6-tetrahydro-3H-cyclopenta[d]oxaborole?
The InChIKey is ZOXHZIZEWXSHNT-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H15BO2/c14-13-9-11-7-4-8-12(11,15-13)10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,7-9H2/t11-,12+/m1/s1.
What are the key properties of (3aS,6aR)-2-hydroxy-6a-phenyl-3a,4,5,6-tetrahydro-3H-cyclopenta[d]oxaborole?
(3aS,6aR)-2-hydroxy-6a-phenyl-3a,4,5,6-tetrahydro-3H-cyclopenta[d]oxaborole has a molecular weight of 202.06 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-hydroxy-6a-phenyl-3a,4,5,6-tetrahydro-3H-cyclopenta[d]oxaborole is sourced from PubChem (CID 135044453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).