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

C27H34N2O8Si — CID 58597817

IUPAC4-[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
SMILESC[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
InChIInChI=1S/C27H34N2O8Si/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/h7-13,16,22-24H,14-15H2,1-6H3,(H,30,31)/t16-,22-,23+,24-/m0/s1
InChIKeyINKPNBXBTSRQJH-AGCMCZDNSA-N
MW542.66 g/mol
LogP5.03
Rot. Bonds8

About 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-[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 (PubChem CID 58597817) has the molecular formula C27H34N2O8Si and a molecular weight of 542.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID58597817
Molecular FormulaC27H34N2O8Si
Molecular Weight542.66 g/mol
Exact Mass542.21
IUPAC Name4-[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
SMILESC[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
InChIInChI=1S/C27H34N2O8Si/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/h7-13,16,22-24H,14-15H2,1-6H3,(H,30,31)/t16-,22-,23+,24-/m0/s1
InChIKeyINKPNBXBTSRQJH-AGCMCZDNSA-N
XLogP5.03
TPSA128.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.66
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 58597817) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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.
What is the InChIKey of 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?
The InChIKey is INKPNBXBTSRQJH-AGCMCZDNSA-N. The full InChI is InChI=1S/C27H34N2O8Si/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/h7-13,16,22-24H,14-15H2,1-6H3,(H,30,31)/t16-,22-,23+,24-/m0/s1.
What are the key properties of 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-[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 has a molecular weight of 542.66 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58597817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).