3-[[(3aS)-3a,4,5,5-tetramethyl-6,6a-dihydro-4H-cyclopenta[d][1,3,2]dioxaborol-2-yl]methyl]-6-(2,2-diethoxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoic acid

C28H43BO9S — CID 156746318

IUPAC3-[[(3aS)-3a,4,5,5-tetramethyl-6,6a-dihydro-4H-cyclopenta[d][1,3,2]dioxaborol-2-yl]methyl]-6-(2,2-diethoxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoic acid
SMILESCCOC(CSc1ccc(CB2OC3CC(C)(C)C(C)[C@]3(C)O2)c(OC(=O)OC(C)(C)C)c1C(=O)O)OCC
InChIInChI=1S/C28H43BO9S/c1-10-33-21(34-11-2)16-39-19-13-12-18(23(22(19)24(30)31)35-25(32)36-26(4,5)6)15-29-37-20-14-27(7,8)17(3)28(20,9)38-29/h12-13,17,20-21H,10-11,14-16H2,1-9H3,(H,30,31)/t17?,20?,28-/m0/s1
InChIKeyZPYVBJUMYYIPIZ-RGSJVASWSA-N
MW566.52 g/mol
LogP6.00
Rot. Bonds11

About 3-[[(3aS)-3a,4,5,5-tetramethyl-6,6a-dihydro-4H-cyclopenta[d][1,3,2]dioxaborol-2-yl]methyl]-6-(2,2-diethoxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoic acid

3-[[(3aS)-3a,4,5,5-tetramethyl-6,6a-dihydro-4H-cyclopenta[d][1,3,2]dioxaborol-2-yl]methyl]-6-(2,2-diethoxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoic acid (PubChem CID 156746318) has the molecular formula C28H43BO9S and a molecular weight of 566.52 g/mol. Its IUPAC name is 3-[[(3aS)-3a,4,5,5-tetramethyl-6,6a-dihydro-4H-cyclopenta[d][1,3,2]dioxaborol-2-yl]methyl]-6-(2,2-diethoxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoic acid.

Molecular Properties

Compound Name3-[[(3aS)-3a,4,5,5-tetramethyl-6,6a-dihydro-4H-cyclopenta[d][1,3,2]dioxaborol-2-yl]methyl]-6-(2,2-diethoxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoic acid
PubChem CID156746318
Molecular FormulaC28H43BO9S
Molecular Weight566.52 g/mol
Exact Mass566.27
IUPAC Name3-[[(3aS)-3a,4,5,5-tetramethyl-6,6a-dihydro-4H-cyclopenta[d][1,3,2]dioxaborol-2-yl]methyl]-6-(2,2-diethoxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoic acid
SMILESCCOC(CSc1ccc(CB2OC3CC(C)(C)C(C)[C@]3(C)O2)c(OC(=O)OC(C)(C)C)c1C(=O)O)OCC
InChIInChI=1S/C28H43BO9S/c1-10-33-21(34-11-2)16-39-19-13-12-18(23(22(19)24(30)31)35-25(32)36-26(4,5)6)15-29-37-20-14-27(7,8)17(3)28(20,9)38-29/h12-13,17,20-21H,10-11,14-16H2,1-9H3,(H,30,31)/t17?,20?,28-/m0/s1
InChIKeyZPYVBJUMYYIPIZ-RGSJVASWSA-N
XLogP6.00
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.52
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3aS)-3a,4,5,5-tetramethyl-6,6a-dihydro-4H-cyclopenta[d][1,3,2]dioxaborol-2-yl]methyl]-6-(2,2-diethoxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoic acid?
The IUPAC name of 3-[[(3aS)-3a,4,5,5-tetramethyl-6,6a-dihydro-4H-cyclopenta[d][1,3,2]dioxaborol-2-yl]methyl]-6-(2,2-diethoxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoic acid (CID 156746318) is 3-[[(3aS)-3a,4,5,5-tetramethyl-6,6a-dihydro-4H-cyclopenta[d][1,3,2]dioxaborol-2-yl]methyl]-6-(2,2-diethoxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoic acid.
What is the SMILES notation for 3-[[(3aS)-3a,4,5,5-tetramethyl-6,6a-dihydro-4H-cyclopenta[d][1,3,2]dioxaborol-2-yl]methyl]-6-(2,2-diethoxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoic acid?
The canonical SMILES for 3-[[(3aS)-3a,4,5,5-tetramethyl-6,6a-dihydro-4H-cyclopenta[d][1,3,2]dioxaborol-2-yl]methyl]-6-(2,2-diethoxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoic acid is CCOC(CSc1ccc(CB2OC3CC(C)(C)C(C)[C@]3(C)O2)c(OC(=O)OC(C)(C)C)c1C(=O)O)OCC.
What is the InChIKey of 3-[[(3aS)-3a,4,5,5-tetramethyl-6,6a-dihydro-4H-cyclopenta[d][1,3,2]dioxaborol-2-yl]methyl]-6-(2,2-diethoxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoic acid?
The InChIKey is ZPYVBJUMYYIPIZ-RGSJVASWSA-N. The full InChI is InChI=1S/C28H43BO9S/c1-10-33-21(34-11-2)16-39-19-13-12-18(23(22(19)24(30)31)35-25(32)36-26(4,5)6)15-29-37-20-14-27(7,8)17(3)28(20,9)38-29/h12-13,17,20-21H,10-11,14-16H2,1-9H3,(H,30,31)/t17?,20?,28-/m0/s1.
What are the key properties of 3-[[(3aS)-3a,4,5,5-tetramethyl-6,6a-dihydro-4H-cyclopenta[d][1,3,2]dioxaborol-2-yl]methyl]-6-(2,2-diethoxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoic acid?
3-[[(3aS)-3a,4,5,5-tetramethyl-6,6a-dihydro-4H-cyclopenta[d][1,3,2]dioxaborol-2-yl]methyl]-6-(2,2-diethoxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoic acid has a molecular weight of 566.52 g/mol, XLogP of 6.00, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aS)-3a,4,5,5-tetramethyl-6,6a-dihydro-4H-cyclopenta[d][1,3,2]dioxaborol-2-yl]methyl]-6-(2,2-diethoxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoic acid is sourced from PubChem (CID 156746318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).