(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;4-[3-[[(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]-3-nitrobenzoic acid;4-borono-3-nitrobenzoic acid;methane;oxolan-2-ol

C60H86BIN4O20Si2 — CID 159625239

IUPAC(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;4-[3-[[(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]-3-nitrobenzoic acid;4-borono-3-nitrobenzoic acid;methane;oxolan-2-ol
SMILESC.C.C[C@@H]1OC(=O)[C@@H]2[C@H]1[C@H](CO[Si](C)(C)C(C)(C)C)ON2Cc1cccc(-c2ccc(C(=O)O)cc2[N+](=O)[O-])c1.C[C@@H]1OC(=O)[C@@H]2[C@H]1[C@H](CO[Si](C)(C)C(C)(C)C)ON2Cc1cccc(I)c1.O=C(O)c1ccc(B(O)O)c([N+](=O)[O-])c1.OC1CCCO1
InChIInChI=1S/C27H34N2O8Si.C20H30INO4Si.C7H6BNO6.C4H8O2.2CH4/c1-16-23-22(15-35-38(5,6)27(2,3)4)37-28(24(23)26(32)36-16)14-17-8-7-9-18(12-17)20-11-10-19(25(30)31)13-21(20)29(33)34;1-13-17-16(12-24-27(5,6)20(2,3)4)26-22(18(17)19(23)25-13)11-14-8-7-9-15(21)10-14;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;5-4-2-1-3-6-4;;/h7-13,16,22-24H,14-15H2,1-6H3,(H,30,31);7-10,13,16-18H,11-12H2,1-6H3;1-3,12-13H,(H,10,11);4-5H,1-3H2;2*1H4/t16-,22-,23+,24-;13-,16-,17+,18-;;;;/m00..../s1
InChIKeyMOKCVWYTKJKEAT-IRSPDDELSA-N
MW1377.24 g/mol
LogP9.75
Rot. Bonds16

About (3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;4-[3-[[(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]-3-nitrobenzoic acid;4-borono-3-nitrobenzoic acid;methane;oxolan-2-ol

(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;4-[3-[[(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]-3-nitrobenzoic acid;4-borono-3-nitrobenzoic acid;methane;oxolan-2-ol (PubChem CID 159625239) has the molecular formula C60H86BIN4O20Si2 and a molecular weight of 1377.24 g/mol. Its IUPAC name is (3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;4-[3-[[(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]-3-nitrobenzoic acid;4-borono-3-nitrobenzoic acid;methane;oxolan-2-ol.

Molecular Properties

Compound Name(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;4-[3-[[(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]-3-nitrobenzoic acid;4-borono-3-nitrobenzoic acid;methane;oxolan-2-ol
PubChem CID159625239
Molecular FormulaC60H86BIN4O20Si2
Molecular Weight1377.24 g/mol
Exact Mass1376.45
IUPAC Name(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;4-[3-[[(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]-3-nitrobenzoic acid;4-borono-3-nitrobenzoic acid;methane;oxolan-2-ol
SMILESC.C.C[C@@H]1OC(=O)[C@@H]2[C@H]1[C@H](CO[Si](C)(C)C(C)(C)C)ON2Cc1cccc(-c2ccc(C(=O)O)cc2[N+](=O)[O-])c1.C[C@@H]1OC(=O)[C@@H]2[C@H]1[C@H](CO[Si](C)(C)C(C)(C)C)ON2Cc1cccc(I)c1.O=C(O)c1ccc(B(O)O)c([N+](=O)[O-])c1.OC1CCCO1
InChIInChI=1S/C27H34N2O8Si.C20H30INO4Si.C7H6BNO6.C4H8O2.2CH4/c1-16-23-22(15-35-38(5,6)27(2,3)4)37-28(24(23)26(32)36-16)14-17-8-7-9-18(12-17)20-11-10-19(25(30)31)13-21(20)29(33)34;1-13-17-16(12-24-27(5,6)20(2,3)4)26-22(18(17)19(23)25-13)11-14-8-7-9-15(21)10-14;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;5-4-2-1-3-6-4;;/h7-13,16,22-24H,14-15H2,1-6H3,(H,30,31);7-10,13,16-18H,11-12H2,1-6H3;1-3,12-13H,(H,10,11);4-5H,1-3H2;2*1H4/t16-,22-,23+,24-;13-,16-,17+,18-;;;;/m00..../s1
InChIKeyMOKCVWYTKJKEAT-IRSPDDELSA-N
XLogP9.75
TPSA326.80 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001377.24
LogP ≤ 59.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;4-[3-[[(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]-3-nitrobenzoic acid;4-borono-3-nitrobenzoic acid;methane;oxolan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;4-[3-[[(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]-3-nitrobenzoic acid;4-borono-3-nitrobenzoic acid;methane;oxolan-2-ol?
The IUPAC name of (3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;4-[3-[[(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]-3-nitrobenzoic acid;4-borono-3-nitrobenzoic acid;methane;oxolan-2-ol (CID 159625239) is (3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;4-[3-[[(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]-3-nitrobenzoic acid;4-borono-3-nitrobenzoic acid;methane;oxolan-2-ol.
What is the SMILES notation for (3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;4-[3-[[(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]-3-nitrobenzoic acid;4-borono-3-nitrobenzoic acid;methane;oxolan-2-ol?
The canonical SMILES for (3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;4-[3-[[(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]-3-nitrobenzoic acid;4-borono-3-nitrobenzoic acid;methane;oxolan-2-ol is C.C.C[C@@H]1OC(=O)[C@@H]2[C@H]1[C@H](CO[Si](C)(C)C(C)(C)C)ON2Cc1cccc(-c2ccc(C(=O)O)cc2[N+](=O)[O-])c1.C[C@@H]1OC(=O)[C@@H]2[C@H]1[C@H](CO[Si](C)(C)C(C)(C)C)ON2Cc1cccc(I)c1.O=C(O)c1ccc(B(O)O)c([N+](=O)[O-])c1.OC1CCCO1.
What is the InChIKey of (3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;4-[3-[[(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]-3-nitrobenzoic acid;4-borono-3-nitrobenzoic acid;methane;oxolan-2-ol?
The InChIKey is MOKCVWYTKJKEAT-IRSPDDELSA-N. The full InChI is InChI=1S/C27H34N2O8Si.C20H30INO4Si.C7H6BNO6.C4H8O2.2CH4/c1-16-23-22(15-35-38(5,6)27(2,3)4)37-28(24(23)26(32)36-16)14-17-8-7-9-18(12-17)20-11-10-19(25(30)31)13-21(20)29(33)34;1-13-17-16(12-24-27(5,6)20(2,3)4)26-22(18(17)19(23)25-13)11-14-8-7-9-15(21)10-14;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;5-4-2-1-3-6-4;;/h7-13,16,22-24H,14-15H2,1-6H3,(H,30,31);7-10,13,16-18H,11-12H2,1-6H3;1-3,12-13H,(H,10,11);4-5H,1-3H2;2*1H4/t16-,22-,23+,24-;13-,16-,17+,18-;;;;/m00..../s1.
What are the key properties of (3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;4-[3-[[(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]-3-nitrobenzoic acid;4-borono-3-nitrobenzoic acid;methane;oxolan-2-ol?
(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;4-[3-[[(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]-3-nitrobenzoic acid;4-borono-3-nitrobenzoic acid;methane;oxolan-2-ol has a molecular weight of 1377.24 g/mol, XLogP of 9.75, 16 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;4-[3-[[(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]-3-nitrobenzoic acid;4-borono-3-nitrobenzoic acid;methane;oxolan-2-ol is sourced from PubChem (CID 159625239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).