[3-nitro-4-[(2S,3R,5S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxyphenyl]methanol

C37H73NO9Si4 — CID 146034100

IUPAC[3-nitro-4-[(2S,3R,5S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxyphenyl]methanol
SMILESCC(C)(C)[Si](C)(C)OCC1O[C@@H](Oc2ccc(CO)cc2[N+](=O)[O-])[C@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H73NO9Si4/c1-34(2,3)48(13,14)42-25-29-30(45-49(15,16)35(4,5)6)31(46-50(17,18)36(7,8)9)32(47-51(19,20)37(10,11)12)33(44-29)43-28-22-21-26(24-39)23-27(28)38(40)41/h21-23,29-33,39H,24-25H2,1-20H3/t29?,30-,31?,32+,33+/m0/s1
InChIKeyPHTKUDTTYBVCRL-MDPHXYNQSA-N
MW788.33 g/mol
LogP10.38
Rot. Bonds13

About [3-nitro-4-[(2S,3R,5S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxyphenyl]methanol

[3-nitro-4-[(2S,3R,5S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxyphenyl]methanol (PubChem CID 146034100) has the molecular formula C37H73NO9Si4 and a molecular weight of 788.33 g/mol. Its IUPAC name is [3-nitro-4-[(2S,3R,5S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxyphenyl]methanol.

Molecular Properties

Compound Name[3-nitro-4-[(2S,3R,5S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxyphenyl]methanol
PubChem CID146034100
Molecular FormulaC37H73NO9Si4
Molecular Weight788.33 g/mol
Exact Mass787.44
IUPAC Name[3-nitro-4-[(2S,3R,5S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxyphenyl]methanol
SMILESCC(C)(C)[Si](C)(C)OCC1O[C@@H](Oc2ccc(CO)cc2[N+](=O)[O-])[C@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H73NO9Si4/c1-34(2,3)48(13,14)42-25-29-30(45-49(15,16)35(4,5)6)31(46-50(17,18)36(7,8)9)32(47-51(19,20)37(10,11)12)33(44-29)43-28-22-21-26(24-39)23-27(28)38(40)41/h21-23,29-33,39H,24-25H2,1-20H3/t29?,30-,31?,32+,33+/m0/s1
InChIKeyPHTKUDTTYBVCRL-MDPHXYNQSA-N
XLogP10.38
TPSA118.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.33
LogP ≤ 510.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 [3-nitro-4-[(2S,3R,5S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxyphenyl]methanol?
The IUPAC name of [3-nitro-4-[(2S,3R,5S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxyphenyl]methanol (CID 146034100) is [3-nitro-4-[(2S,3R,5S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxyphenyl]methanol.
What is the SMILES notation for [3-nitro-4-[(2S,3R,5S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxyphenyl]methanol?
The canonical SMILES for [3-nitro-4-[(2S,3R,5S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxyphenyl]methanol is CC(C)(C)[Si](C)(C)OCC1O[C@@H](Oc2ccc(CO)cc2[N+](=O)[O-])[C@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [3-nitro-4-[(2S,3R,5S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxyphenyl]methanol?
The InChIKey is PHTKUDTTYBVCRL-MDPHXYNQSA-N. The full InChI is InChI=1S/C37H73NO9Si4/c1-34(2,3)48(13,14)42-25-29-30(45-49(15,16)35(4,5)6)31(46-50(17,18)36(7,8)9)32(47-51(19,20)37(10,11)12)33(44-29)43-28-22-21-26(24-39)23-27(28)38(40)41/h21-23,29-33,39H,24-25H2,1-20H3/t29?,30-,31?,32+,33+/m0/s1.
What are the key properties of [3-nitro-4-[(2S,3R,5S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxyphenyl]methanol?
[3-nitro-4-[(2S,3R,5S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxyphenyl]methanol has a molecular weight of 788.33 g/mol, XLogP of 10.38, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-nitro-4-[(2S,3R,5S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxyphenyl]methanol is sourced from PubChem (CID 146034100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).