(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole

C28H32BNO2 — CID 135082748

IUPAC(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
SMILESCOc1ccccc1B1OC(c2cc(C)cc(C)c2)(c2cc(C)cc(C)c2)[C@@H]2CCCN12
InChIInChI=1S/C28H32BNO2/c1-19-13-20(2)16-23(15-19)28(24-17-21(3)14-22(4)18-24)27-11-8-12-30(27)29(32-28)25-9-6-7-10-26(25)31-5/h6-7,9-10,13-18,27H,8,11-12H2,1-5H3/t27-/m0/s1
InChIKeyHMFWPJNWVLXUQV-MHZLTWQESA-N
MW425.38 g/mol
LogP5.06
Rot. Bonds4

About (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole

(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole (PubChem CID 135082748) has the molecular formula C28H32BNO2 and a molecular weight of 425.38 g/mol. Its IUPAC name is (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole.

Molecular Properties

Compound Name(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
PubChem CID135082748
Molecular FormulaC28H32BNO2
Molecular Weight425.38 g/mol
Exact Mass425.25
IUPAC Name(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
SMILESCOc1ccccc1B1OC(c2cc(C)cc(C)c2)(c2cc(C)cc(C)c2)[C@@H]2CCCN12
InChIInChI=1S/C28H32BNO2/c1-19-13-20(2)16-23(15-19)28(24-17-21(3)14-22(4)18-24)27-11-8-12-30(27)29(32-28)25-9-6-7-10-26(25)31-5/h6-7,9-10,13-18,27H,8,11-12H2,1-5H3/t27-/m0/s1
InChIKeyHMFWPJNWVLXUQV-MHZLTWQESA-N
XLogP5.06
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.38
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,5S)-4-benzyl-3,5-bis(2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium chloride
CID 402114
(3aS)-1-(2-methoxyphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 135082743
(3aS)-1-(2-methoxyphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid
CID 135082746
(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 135082747
(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid
CID 135082751
(3S,5S)-4-benzyl-3,5-bis(2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium
CID 5472008
(3aS)-1-(2,6-dimethylphenyl)-3,3-bis(3,5-dimethylphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 177854573
(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 11388378
1-[(2R)-2-(6-methoxynaphthalen-2-yl)propyl]-3,3-dinaphthalen-2-yl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 18640442
1-[(2R)-2-(6-methoxynaphthalen-2-yl)propyl]-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 18640443
(3aR)-3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 57467592
3,3-Bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 72827762

Frequently Asked Questions

What is the IUPAC name of (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?
The IUPAC name of (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole (CID 135082748) is (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole.
What is the SMILES notation for (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?
The canonical SMILES for (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole is COc1ccccc1B1OC(c2cc(C)cc(C)c2)(c2cc(C)cc(C)c2)[C@@H]2CCCN12.
What is the InChIKey of (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?
The InChIKey is HMFWPJNWVLXUQV-MHZLTWQESA-N. The full InChI is InChI=1S/C28H32BNO2/c1-19-13-20(2)16-23(15-19)28(24-17-21(3)14-22(4)18-24)27-11-8-12-30(27)29(32-28)25-9-6-7-10-26(25)31-5/h6-7,9-10,13-18,27H,8,11-12H2,1-5H3/t27-/m0/s1.
What are the key properties of (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?
(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole has a molecular weight of 425.38 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole is sourced from PubChem (CID 135082748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).