(3aR,7aR)-2-phenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborole

C12H15BO2 — CID 124629415

IUPAC(3aR,7aR)-2-phenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborole
SMILESc1ccc(B2O[C@@H]3CCCC[C@H]3O2)cc1
InChIInChI=1S/C12H15BO2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-3,6-7,11-12H,4-5,8-9H2/t11-,12-/m1/s1
InChIKeyNCNFRQNIFWKJTB-VXGBXAGGSA-N
MW202.06 g/mol
LogP1.74
Rot. Bonds1

About (3aR,7aR)-2-phenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborole

(3aR,7aR)-2-phenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborole (PubChem CID 124629415) has the molecular formula C12H15BO2 and a molecular weight of 202.06 g/mol. Its IUPAC name is (3aR,7aR)-2-phenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborole.

Molecular Properties

Compound Name(3aR,7aR)-2-phenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborole
PubChem CID124629415
Molecular FormulaC12H15BO2
Molecular Weight202.06 g/mol
Exact Mass202.12
IUPAC Name(3aR,7aR)-2-phenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborole
SMILESc1ccc(B2O[C@@H]3CCCC[C@H]3O2)cc1
InChIInChI=1S/C12H15BO2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-3,6-7,11-12H,4-5,8-9H2/t11-,12-/m1/s1
InChIKeyNCNFRQNIFWKJTB-VXGBXAGGSA-N
XLogP1.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.06
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,7aR)-2-phenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,6R)-4,6-dicyclohexyl-2-phenyl-1,3,2-dioxaborinane
CID 71445105
(1S,2S,6S,8S)-4,10-diphenyl-3,5,9,11-tetraoxa-4,10-diboratricyclo[6.3.0.02,6]undecane
CID 10542649
(4R,4aS,8aS)-2,6-diphenyl-4-[(4S)-2-phenyl-1,3,2-dioxaborolan-4-yl]-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine
CID 16678015
(4S,5S)-2-phenyl-4,5-bis[(4R)-2-phenyl-1,3,2-dioxaborolan-4-yl]-1,3,2-dioxaborolane
CID 124930928
(4S,5S)-2-phenyl-1,3,2-dioxaborolane-4,5-dicarbaldehyde
CID 87430373
3-phenyl-2,4-dioxa-3-borabicyclo[3.3.1]nonan-7-one
CID 123171099
(4S,5S)-4,5-bis(1-methoxycyclopentyl)-2-phenyl-1,3,2-dioxaborolane
CID 15196692
(3aR,7aS)-2,2,2-triphenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole
CID 13494364
(3aR,9aR)-2-phenyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxole
CID 102238187
2-phenyl-1,3,2-dioxaborinan-5-ol
CID 25062374
(7R,9S)-2,8-diphenyl-2,8-diboratricyclo[7.3.0.03,7]dodecane
CID 140958135
(2R,4aS,8aR)-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
CID 134961607

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-phenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborole?
The IUPAC name of (3aR,7aR)-2-phenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborole (CID 124629415) is (3aR,7aR)-2-phenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborole.
What is the SMILES notation for (3aR,7aR)-2-phenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborole?
The canonical SMILES for (3aR,7aR)-2-phenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborole is c1ccc(B2O[C@@H]3CCCC[C@H]3O2)cc1.
What is the InChIKey of (3aR,7aR)-2-phenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborole?
The InChIKey is NCNFRQNIFWKJTB-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H15BO2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-3,6-7,11-12H,4-5,8-9H2/t11-,12-/m1/s1.
What are the key properties of (3aR,7aR)-2-phenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborole?
(3aR,7aR)-2-phenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborole has a molecular weight of 202.06 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-phenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborole is sourced from PubChem (CID 124629415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).