2-[[(3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxyethyl]-3-[hydroxy-[[(1R,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]-6-iodophenol

C30H51IN2O5Si — CID 59724917

IUPAC2-[[(3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxyethyl]-3-[hydroxy-[[(1R,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]-6-iodophenol
SMILESC[C@@H]1[C@@H](NC(O)[C@@H]2[C@H]([C@H](C)O)[C@H](CO[Si](C)(C)C(C)(C)C)ON2Cc2cccc(I)c2O)CC2C[C@H]1C2(C)C
InChIInChI=1S/C30H51IN2O5Si/c1-17-21-13-20(30(21,6)7)14-23(17)32-28(36)26-25(18(2)34)24(16-37-39(8,9)29(3,4)5)38-33(26)15-19-11-10-12-22(31)27(19)35/h10-12,17-18,20-21,23-26,28,32,34-36H,13-16H2,1-9H3/t17-,18-,20?,21+,23-,24-,25+,26-,28?/m0/s1
InChIKeyFXRWJHLRZKCGID-WSEIGYOJSA-N
MW674.74 g/mol
LogP5.48
Rot. Bonds9

About 2-[[(3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxyethyl]-3-[hydroxy-[[(1R,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]-6-iodophenol

2-[[(3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxyethyl]-3-[hydroxy-[[(1R,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]-6-iodophenol (PubChem CID 59724917) has the molecular formula C30H51IN2O5Si and a molecular weight of 674.74 g/mol. Its IUPAC name is 2-[[(3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxyethyl]-3-[hydroxy-[[(1R,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]-6-iodophenol.

Molecular Properties

Compound Name2-[[(3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxyethyl]-3-[hydroxy-[[(1R,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]-6-iodophenol
PubChem CID59724917
Molecular FormulaC30H51IN2O5Si
Molecular Weight674.74 g/mol
Exact Mass674.26
IUPAC Name2-[[(3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxyethyl]-3-[hydroxy-[[(1R,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]-6-iodophenol
SMILESC[C@@H]1[C@@H](NC(O)[C@@H]2[C@H]([C@H](C)O)[C@H](CO[Si](C)(C)C(C)(C)C)ON2Cc2cccc(I)c2O)CC2C[C@H]1C2(C)C
InChIInChI=1S/C30H51IN2O5Si/c1-17-21-13-20(30(21,6)7)14-23(17)32-28(36)26-25(18(2)34)24(16-37-39(8,9)29(3,4)5)38-33(26)15-19-11-10-12-22(31)27(19)35/h10-12,17-18,20-21,23-26,28,32,34-36H,13-16H2,1-9H3/t17-,18-,20?,21+,23-,24-,25+,26-,28?/m0/s1
InChIKeyFXRWJHLRZKCGID-WSEIGYOJSA-N
XLogP5.48
TPSA94.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.74
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[[(3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxyethyl]-3-[hydroxy-[[(1R,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]-6-iodophenol with MolForge

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Related Compounds

(3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxyethyl]-2-[(3-iodo-2-prop-2-enoxyphenyl)methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 58419851
(3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxyethyl]-2-[(3-iodo-2-prop-2-enoxyphenyl)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[(3-iodo-2-prop-2-enoxyphenyl)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 161425543
(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[(3-iodo-2-methoxyphenyl)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 161344039
(3S,4R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-iodo-2-(2-morpholin-4-ylethoxy)phenyl]methyl]-N-[(3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 89275210
(3R,3aR,4S,6aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4-chloro-3-iodo-2-methoxyphenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(4R,5R)-2-[(4-chloro-3-iodo-2-methoxyphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(1S,2S,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 160747694
3-[3-[[(3S,4R,5R)-5-(azidomethyl)-4-[(1S)-1-hydroxyethyl]-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]benzoic acid
CID 58419689
(3S,4R,5R)-2-[[3-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 88999480
(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;(3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[[3-[4-(dimethylcarbamoyl)-2-nitrophenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 159391935
3-formyl-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid
CID 58419777
(3S,4S,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 59724531
3-(dimethylamino)-5-[2-[2-(dimethylamino)ethoxy]-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]benzoic acid;(3S,4R,5R)-2-[[2-[2-(dimethylamino)ethoxy]-3-iodophenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;3-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;methane
CID 162075859
(3S,4R,5R)-2-[(3-aminophenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 163452205

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxyethyl]-3-[hydroxy-[[(1R,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]-6-iodophenol?
The IUPAC name of 2-[[(3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxyethyl]-3-[hydroxy-[[(1R,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]-6-iodophenol (CID 59724917) is 2-[[(3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxyethyl]-3-[hydroxy-[[(1R,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]-6-iodophenol.
What is the SMILES notation for 2-[[(3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxyethyl]-3-[hydroxy-[[(1R,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]-6-iodophenol?
The canonical SMILES for 2-[[(3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxyethyl]-3-[hydroxy-[[(1R,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]-6-iodophenol is C[C@@H]1[C@@H](NC(O)[C@@H]2[C@H]([C@H](C)O)[C@H](CO[Si](C)(C)C(C)(C)C)ON2Cc2cccc(I)c2O)CC2C[C@H]1C2(C)C.
What is the InChIKey of 2-[[(3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxyethyl]-3-[hydroxy-[[(1R,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]-6-iodophenol?
The InChIKey is FXRWJHLRZKCGID-WSEIGYOJSA-N. The full InChI is InChI=1S/C30H51IN2O5Si/c1-17-21-13-20(30(21,6)7)14-23(17)32-28(36)26-25(18(2)34)24(16-37-39(8,9)29(3,4)5)38-33(26)15-19-11-10-12-22(31)27(19)35/h10-12,17-18,20-21,23-26,28,32,34-36H,13-16H2,1-9H3/t17-,18-,20?,21+,23-,24-,25+,26-,28?/m0/s1.
What are the key properties of 2-[[(3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxyethyl]-3-[hydroxy-[[(1R,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]-6-iodophenol?
2-[[(3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxyethyl]-3-[hydroxy-[[(1R,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]-6-iodophenol has a molecular weight of 674.74 g/mol, XLogP of 5.48, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxyethyl]-3-[hydroxy-[[(1R,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]-6-iodophenol is sourced from PubChem (CID 59724917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).