dimethyl (3R,4E)-3-[(1R)-2-acetyloxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4-benzylidenecyclopentane-1,1-dicarboxylate

C26H35BO8 — CID 102469492

IUPACdimethyl (3R,4E)-3-[(1R)-2-acetyloxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4-benzylidenecyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C/C(=C\c2ccccc2)[C@@H]([C@H](COC(C)=O)B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C26H35BO8/c1-17(28)33-16-21(27-34-24(2,3)25(4,5)35-27)20-15-26(22(29)31-6,23(30)32-7)14-19(20)13-18-11-9-8-10-12-18/h8-13,20-21H,14-16H2,1-7H3/b19-13+/t20-,21-/m0/s1
InChIKeyXBWRQKFGNALHES-YBUCYZLGSA-N
MW486.37 g/mol
LogP3.84
Rot. Bonds7

About dimethyl (3R,4E)-3-[(1R)-2-acetyloxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4-benzylidenecyclopentane-1,1-dicarboxylate

dimethyl (3R,4E)-3-[(1R)-2-acetyloxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4-benzylidenecyclopentane-1,1-dicarboxylate (PubChem CID 102469492) has the molecular formula C26H35BO8 and a molecular weight of 486.37 g/mol. Its IUPAC name is dimethyl (3R,4E)-3-[(1R)-2-acetyloxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4-benzylidenecyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R,4E)-3-[(1R)-2-acetyloxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4-benzylidenecyclopentane-1,1-dicarboxylate
PubChem CID102469492
Molecular FormulaC26H35BO8
Molecular Weight486.37 g/mol
Exact Mass486.24
IUPAC Namedimethyl (3R,4E)-3-[(1R)-2-acetyloxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4-benzylidenecyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C/C(=C\c2ccccc2)[C@@H]([C@H](COC(C)=O)B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C26H35BO8/c1-17(28)33-16-21(27-34-24(2,3)25(4,5)35-27)20-15-26(22(29)31-6,23(30)32-7)14-19(20)13-18-11-9-8-10-12-18/h8-13,20-21H,14-16H2,1-7H3/b19-13+/t20-,21-/m0/s1
InChIKeyXBWRQKFGNALHES-YBUCYZLGSA-N
XLogP3.84
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.37
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze dimethyl (3R,4E)-3-[(1R)-2-acetyloxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4-benzylidenecyclopentane-1,1-dicarboxylate with MolForge

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Related Compounds

dimethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate
CID 11289206
diethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate
CID 134941037
[(5E)-5-benzylidene-2,2-dimethylcyclopentyl] acetate
CID 10421928
trans-methyl (1S,2R)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropane-1-carboxylate
CID 101251411
dimethyl (1S,5S,7E)-1-acetyloxy-7-benzylidenebicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 102042469
dimethyl (3R)-3-[(S)-hydroxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11392540
dimethyl 3-[(R)-hydroxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 101107147
dimethyl (4E)-3-(2-methylpropoxy)-4-(trimethylsilylmethylidene)cyclopentane-1,1-dicarboxylate
CID 10020285
diethyl 3-[[dimethyl(phenyl)silyl]methyl]-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclopentane-1,1-dicarboxylate
CID 139790362
(4-amino-6-benzylidene-4-ethoxycyclohex-2-en-1-yl) acetate
CID 67412742
[(2E)-2-benzylidene-4,4-dimethylcyclohexyl] N-phenylcarbamate
CID 10359964
[(1R,2Z)-2-benzylidenecyclopentyl] acetate
CID 102458631

Frequently Asked Questions

What is the IUPAC name of dimethyl (3R,4E)-3-[(1R)-2-acetyloxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4-benzylidenecyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl (3R,4E)-3-[(1R)-2-acetyloxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4-benzylidenecyclopentane-1,1-dicarboxylate (CID 102469492) is dimethyl (3R,4E)-3-[(1R)-2-acetyloxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4-benzylidenecyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3R,4E)-3-[(1R)-2-acetyloxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4-benzylidenecyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3R,4E)-3-[(1R)-2-acetyloxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4-benzylidenecyclopentane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C/C(=C\c2ccccc2)[C@@H]([C@H](COC(C)=O)B2OC(C)(C)C(C)(C)O2)C1.
What is the InChIKey of dimethyl (3R,4E)-3-[(1R)-2-acetyloxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4-benzylidenecyclopentane-1,1-dicarboxylate?
The InChIKey is XBWRQKFGNALHES-YBUCYZLGSA-N. The full InChI is InChI=1S/C26H35BO8/c1-17(28)33-16-21(27-34-24(2,3)25(4,5)35-27)20-15-26(22(29)31-6,23(30)32-7)14-19(20)13-18-11-9-8-10-12-18/h8-13,20-21H,14-16H2,1-7H3/b19-13+/t20-,21-/m0/s1.
What are the key properties of dimethyl (3R,4E)-3-[(1R)-2-acetyloxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4-benzylidenecyclopentane-1,1-dicarboxylate?
dimethyl (3R,4E)-3-[(1R)-2-acetyloxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4-benzylidenecyclopentane-1,1-dicarboxylate has a molecular weight of 486.37 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R,4E)-3-[(1R)-2-acetyloxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4-benzylidenecyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 102469492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).