tert-butyl 2,6-dimethoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate;[2,4-dimethoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid

C36H52B2O12 — CID 161491553

IUPACtert-butyl 2,6-dimethoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate;[2,4-dimethoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
SMILESCOc1ccc(B(O)O)c(OC)c1C(=O)OC(C)(C)C.COc1ccc(B2OC3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c(OC)c1C(=O)OC(C)(C)C
InChIInChI=1S/C23H33BO6.C13H19BO6/c1-21(2,3)28-20(25)18-15(26-7)10-9-14(19(18)27-8)24-29-17-12-13-11-16(22(13,4)5)23(17,6)30-24;1-13(2,3)20-12(15)10-9(18-4)7-6-8(14(16)17)11(10)19-5/h9-10,13,16-17H,11-12H2,1-8H3;6-7,16-17H,1-5H3/t13-,16-,17?,23-;/m0./s1
InChIKeyWFRDTDFVTIIKBD-NKBFKIRMSA-N
MW698.42 g/mol
LogP3.93
Rot. Bonds8

About tert-butyl 2,6-dimethoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate;[2,4-dimethoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid

tert-butyl 2,6-dimethoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate;[2,4-dimethoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid (PubChem CID 161491553) has the molecular formula C36H52B2O12 and a molecular weight of 698.42 g/mol. Its IUPAC name is tert-butyl 2,6-dimethoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate;[2,4-dimethoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid.

Molecular Properties

Compound Nametert-butyl 2,6-dimethoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate;[2,4-dimethoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
PubChem CID161491553
Molecular FormulaC36H52B2O12
Molecular Weight698.42 g/mol
Exact Mass698.36
IUPAC Nametert-butyl 2,6-dimethoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate;[2,4-dimethoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
SMILESCOc1ccc(B(O)O)c(OC)c1C(=O)OC(C)(C)C.COc1ccc(B2OC3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c(OC)c1C(=O)OC(C)(C)C
InChIInChI=1S/C23H33BO6.C13H19BO6/c1-21(2,3)28-20(25)18-15(26-7)10-9-14(19(18)27-8)24-29-17-12-13-11-16(22(13,4)5)23(17,6)30-24;1-13(2,3)20-12(15)10-9(18-4)7-6-8(14(16)17)11(10)19-5/h9-10,13,16-17H,11-12H2,1-8H3;6-7,16-17H,1-5H3/t13-,16-,17?,23-;/m0./s1
InChIKeyWFRDTDFVTIIKBD-NKBFKIRMSA-N
XLogP3.93
TPSA148.44 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.42
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 2,6-dimethoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate;[2,4-dimethoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid with MolForge

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Related Compounds

tert-butyl 6-(1,3-dioxan-2-yl)-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate
CID 153470764
tert-butyl 5-fluoro-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate
CID 153470767
2-methoxy-3-[(1S,2R,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoic acid
CID 138111128
tert-butyl 2,3-difluoro-6-methoxy-5-[[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate
CID 153367847
4-(2-methoxyphenyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 20612674
(1R,2R,6S,8R)-4-(2-methoxyphenyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 91272784
(1S,2S,6S,8S)-4-(2-methoxyphenyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 142649118
methyl 3-phenylmethoxy-4-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyridine-2-carboxylate
CID 153353753
4-methoxy-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoic acid
CID 142704725
tert-butyl 6-[1-[(2S)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate
CID 156683639
tert-butyl 6-[1-(4H-imidazole-5-carbonyl)azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate
CID 157352180
tert-butyl 3-[(2R)-2-[[2-amino-2-(2-chloro-3,4-dimethoxyphenyl)acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate
CID 151959894

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,6-dimethoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate;[2,4-dimethoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid?
The IUPAC name of tert-butyl 2,6-dimethoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate;[2,4-dimethoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid (CID 161491553) is tert-butyl 2,6-dimethoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate;[2,4-dimethoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid.
What is the SMILES notation for tert-butyl 2,6-dimethoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate;[2,4-dimethoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid?
The canonical SMILES for tert-butyl 2,6-dimethoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate;[2,4-dimethoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid is COc1ccc(B(O)O)c(OC)c1C(=O)OC(C)(C)C.COc1ccc(B2OC3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c(OC)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,6-dimethoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate;[2,4-dimethoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid?
The InChIKey is WFRDTDFVTIIKBD-NKBFKIRMSA-N. The full InChI is InChI=1S/C23H33BO6.C13H19BO6/c1-21(2,3)28-20(25)18-15(26-7)10-9-14(19(18)27-8)24-29-17-12-13-11-16(22(13,4)5)23(17,6)30-24;1-13(2,3)20-12(15)10-9(18-4)7-6-8(14(16)17)11(10)19-5/h9-10,13,16-17H,11-12H2,1-8H3;6-7,16-17H,1-5H3/t13-,16-,17?,23-;/m0./s1.
What are the key properties of tert-butyl 2,6-dimethoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate;[2,4-dimethoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid?
tert-butyl 2,6-dimethoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate;[2,4-dimethoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid has a molecular weight of 698.42 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,6-dimethoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate;[2,4-dimethoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid is sourced from PubChem (CID 161491553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).