[(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methanol

C18H29NO6Si — CID 163718738

IUPAC[(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methanol
SMILESC[C@H]1C(Oc2ccc([N+](=O)[O-])cc2)OC(CO)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H29NO6Si/c1-12-16(25-26(5,6)18(2,3)4)15(11-20)24-17(12)23-14-9-7-13(8-10-14)19(21)22/h7-10,12,15-17,20H,11H2,1-6H3/t12-,15?,16+,17?/m1/s1
InChIKeyQDAGPXRTRHXPNJ-XBOHUIDSSA-N
MW383.52 g/mol
LogP3.72
Rot. Bonds6

About [(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methanol

[(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methanol (PubChem CID 163718738) has the molecular formula C18H29NO6Si and a molecular weight of 383.52 g/mol. Its IUPAC name is [(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methanol.

Molecular Properties

Compound Name[(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methanol
PubChem CID163718738
Molecular FormulaC18H29NO6Si
Molecular Weight383.52 g/mol
Exact Mass383.18
IUPAC Name[(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methanol
SMILESC[C@H]1C(Oc2ccc([N+](=O)[O-])cc2)OC(CO)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H29NO6Si/c1-12-16(25-26(5,6)18(2,3)4)15(11-20)24-17(12)23-14-9-7-13(8-10-14)19(21)22/h7-10,12,15-17,20H,11H2,1-6H3/t12-,15?,16+,17?/m1/s1
InChIKeyQDAGPXRTRHXPNJ-XBOHUIDSSA-N
XLogP3.72
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methoxy-methylphosphinic acid
CID 163608363
[5-methyl-6-(4-nitrophenoxy)-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 135024884
[(2R,3S,4S,5R,6R)-3,4,5-trimethoxy-6-(4-nitrophenoxy)oxan-2-yl]methanol
CID 70343859
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-2-(4-nitrophenoxy)oxane-3,4-diol
CID 101026203
(2R,3S,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-6-(4-nitrophenoxy)oxane-3,5-diol
CID 54150328
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-methoxy-6-(4-nitrophenoxy)oxane-3,5-diol
CID 101046128
(3S,4S,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
CID 70933922
7-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]oxy-4-(trifluoromethyl)chromen-2-one
CID 163700236
(5S)-2-[(2R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134693144
(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57496880
diethyl 2-[[(2R,3S,4R,5S,6R)-4,5-dimethyl-6-(4-nitrophenoxy)-3-trimethylsilyloxyoxan-2-yl]methyl]propanedioate
CID 174063714
(2S,3R,4R,5S)-2-[(2S,3R,4S,5S)-4-hydroxy-2-[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-(4-nitrophenoxy)oxolan-3-yl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 46209973

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methanol?
The IUPAC name of [(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methanol (CID 163718738) is [(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methanol.
What is the SMILES notation for [(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methanol?
The canonical SMILES for [(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methanol is C[C@H]1C(Oc2ccc([N+](=O)[O-])cc2)OC(CO)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methanol?
The InChIKey is QDAGPXRTRHXPNJ-XBOHUIDSSA-N. The full InChI is InChI=1S/C18H29NO6Si/c1-12-16(25-26(5,6)18(2,3)4)15(11-20)24-17(12)23-14-9-7-13(8-10-14)19(21)22/h7-10,12,15-17,20H,11H2,1-6H3/t12-,15?,16+,17?/m1/s1.
What are the key properties of [(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methanol?
[(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methanol has a molecular weight of 383.52 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methanol is sourced from PubChem (CID 163718738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).