(3aR)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;(R)-(3,4-dimethoxyphenyl)-[3-(3,4-dimethoxyphenyl)phenyl]methanol;(3,4-dimethoxyphenyl)-[3-(3,4-dimethoxyphenyl)phenyl]methanone

C64H66BNO11 — CID 157404792

IUPAC(3aR)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;(R)-(3,4-dimethoxyphenyl)-[3-(3,4-dimethoxyphenyl)phenyl]methanol;(3,4-dimethoxyphenyl)-[3-(3,4-dimethoxyphenyl)phenyl]methanone
SMILESCB1OC(c2ccccc2)(c2ccccc2)[C@H]2CCCN12.COc1ccc(-c2cccc([C@@H](O)c3ccc(OC)c(OC)c3)c2)cc1OC.COc1ccc(C(=O)c2cccc(-c3ccc(OC)c(OC)c3)c2)cc1OC
InChIInChI=1S/C23H24O5.C23H22O5.C18H20BNO/c2*1-25-19-10-8-16(13-21(19)27-3)15-6-5-7-17(12-15)23(24)18-9-11-20(26-2)22(14-18)28-4;1-19-20-14-8-13-17(20)18(21-19,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h5-14,23-24H,1-4H3;5-14H,1-4H3;2-7,9-12,17H,8,13-14H2,1H3/t23-;;17-/m1.1/s1
InChIKeyBNPCGOIEGPHWAI-UYUNLHDXSA-N
MW1036.04 g/mol
LogP12.63
Rot. Bonds16

About (3aR)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;(R)-(3,4-dimethoxyphenyl)-[3-(3,4-dimethoxyphenyl)phenyl]methanol;(3,4-dimethoxyphenyl)-[3-(3,4-dimethoxyphenyl)phenyl]methanone

(3aR)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;(R)-(3,4-dimethoxyphenyl)-[3-(3,4-dimethoxyphenyl)phenyl]methanol;(3,4-dimethoxyphenyl)-[3-(3,4-dimethoxyphenyl)phenyl]methanone (PubChem CID 157404792) has the molecular formula C64H66BNO11 and a molecular weight of 1036.04 g/mol. Its IUPAC name is (3aR)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;(R)-(3,4-dimethoxyphenyl)-[3-(3,4-dimethoxyphenyl)phenyl]methanol;(3,4-dimethoxyphenyl)-[3-(3,4-dimethoxyphenyl)phenyl]methanone.

Molecular Properties

Compound Name(3aR)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;(R)-(3,4-dimethoxyphenyl)-[3-(3,4-dimethoxyphenyl)phenyl]methanol;(3,4-dimethoxyphenyl)-[3-(3,4-dimethoxyphenyl)phenyl]methanone
PubChem CID157404792
Molecular FormulaC64H66BNO11
Molecular Weight1036.04 g/mol
Exact Mass1035.47
IUPAC Name(3aR)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;(R)-(3,4-dimethoxyphenyl)-[3-(3,4-dimethoxyphenyl)phenyl]methanol;(3,4-dimethoxyphenyl)-[3-(3,4-dimethoxyphenyl)phenyl]methanone
SMILESCB1OC(c2ccccc2)(c2ccccc2)[C@H]2CCCN12.COc1ccc(-c2cccc([C@@H](O)c3ccc(OC)c(OC)c3)c2)cc1OC.COc1ccc(C(=O)c2cccc(-c3ccc(OC)c(OC)c3)c2)cc1OC
InChIInChI=1S/C23H24O5.C23H22O5.C18H20BNO/c2*1-25-19-10-8-16(13-21(19)27-3)15-6-5-7-17(12-15)23(24)18-9-11-20(26-2)22(14-18)28-4;1-19-20-14-8-13-17(20)18(21-19,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h5-14,23-24H,1-4H3;5-14H,1-4H3;2-7,9-12,17H,8,13-14H2,1H3/t23-;;17-/m1.1/s1
InChIKeyBNPCGOIEGPHWAI-UYUNLHDXSA-N
XLogP12.63
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001036.04
LogP ≤ 512.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3aR)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;(R)-(3,4-dimethoxyphenyl)-[3-(3,4-dimethoxyphenyl)phenyl]methanol;(3,4-dimethoxyphenyl)-[3-(3,4-dimethoxyphenyl)phenyl]methanone with MolForge

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Related Compounds

tetrahydro-1-methyl-3,3-diphenyl-1H,3H-pyrrolo[1,2-c][1,3,2]oxazaborole borane
CID 18173722
(S)-(3,4-dimethoxyphenyl)-phenylmethanol
CID 7154230
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 42936298
[3-(3,4-dimethoxyphenyl)phenyl]-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 118760930
(3-cyclopropylphenyl)-(3,4-dimethoxyphenyl)methanol
CID 79973193
(3-phenylphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 53364048
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N-methyl-3-phenylbenzamide
CID 110291255
(2R)-2-(3,4-dimethoxyphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid
CID 97189870
3-[3-(3,4-dimethoxyphenyl)phenyl]-3-oxopropanoic acid
CID 170887228
1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-3-carboxylic acid
CID 3384349
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
(3,4-dimethoxyphenyl)-[4-[methoxy(phenyl)methyl]piperidin-1-yl]methanone
CID 110357787

Frequently Asked Questions

What is the IUPAC name of (3aR)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;(R)-(3,4-dimethoxyphenyl)-[3-(3,4-dimethoxyphenyl)phenyl]methanol;(3,4-dimethoxyphenyl)-[3-(3,4-dimethoxyphenyl)phenyl]methanone?
The IUPAC name of (3aR)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;(R)-(3,4-dimethoxyphenyl)-[3-(3,4-dimethoxyphenyl)phenyl]methanol;(3,4-dimethoxyphenyl)-[3-(3,4-dimethoxyphenyl)phenyl]methanone (CID 157404792) is (3aR)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;(R)-(3,4-dimethoxyphenyl)-[3-(3,4-dimethoxyphenyl)phenyl]methanol;(3,4-dimethoxyphenyl)-[3-(3,4-dimethoxyphenyl)phenyl]methanone.
What is the SMILES notation for (3aR)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;(R)-(3,4-dimethoxyphenyl)-[3-(3,4-dimethoxyphenyl)phenyl]methanol;(3,4-dimethoxyphenyl)-[3-(3,4-dimethoxyphenyl)phenyl]methanone?
The canonical SMILES for (3aR)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;(R)-(3,4-dimethoxyphenyl)-[3-(3,4-dimethoxyphenyl)phenyl]methanol;(3,4-dimethoxyphenyl)-[3-(3,4-dimethoxyphenyl)phenyl]methanone is CB1OC(c2ccccc2)(c2ccccc2)[C@H]2CCCN12.COc1ccc(-c2cccc([C@@H](O)c3ccc(OC)c(OC)c3)c2)cc1OC.COc1ccc(C(=O)c2cccc(-c3ccc(OC)c(OC)c3)c2)cc1OC.
What is the InChIKey of (3aR)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;(R)-(3,4-dimethoxyphenyl)-[3-(3,4-dimethoxyphenyl)phenyl]methanol;(3,4-dimethoxyphenyl)-[3-(3,4-dimethoxyphenyl)phenyl]methanone?
The InChIKey is BNPCGOIEGPHWAI-UYUNLHDXSA-N. The full InChI is InChI=1S/C23H24O5.C23H22O5.C18H20BNO/c2*1-25-19-10-8-16(13-21(19)27-3)15-6-5-7-17(12-15)23(24)18-9-11-20(26-2)22(14-18)28-4;1-19-20-14-8-13-17(20)18(21-19,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h5-14,23-24H,1-4H3;5-14H,1-4H3;2-7,9-12,17H,8,13-14H2,1H3/t23-;;17-/m1.1/s1.
What are the key properties of (3aR)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;(R)-(3,4-dimethoxyphenyl)-[3-(3,4-dimethoxyphenyl)phenyl]methanol;(3,4-dimethoxyphenyl)-[3-(3,4-dimethoxyphenyl)phenyl]methanone?
(3aR)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;(R)-(3,4-dimethoxyphenyl)-[3-(3,4-dimethoxyphenyl)phenyl]methanol;(3,4-dimethoxyphenyl)-[3-(3,4-dimethoxyphenyl)phenyl]methanone has a molecular weight of 1036.04 g/mol, XLogP of 12.63, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;(R)-(3,4-dimethoxyphenyl)-[3-(3,4-dimethoxyphenyl)phenyl]methanol;(3,4-dimethoxyphenyl)-[3-(3,4-dimethoxyphenyl)phenyl]methanone is sourced from PubChem (CID 157404792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).