(2R,3R)-2-[(2S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(dimethylamino)-6-methyloxan-2-yl]oxy-3-ethynyl-6-triethylsilylhex-5-yne-1,3-diol

C28H53NO5Si2 — CID 102082611

IUPAC(2R,3R)-2-[(2S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(dimethylamino)-6-methyloxan-2-yl]oxy-3-ethynyl-6-triethylsilylhex-5-yne-1,3-diol
SMILESC#C[C@](O)(CC#C[Si](CC)(CC)CC)[C@@H](CO)O[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](N(C)C)[C@H](C)O1
InChIInChI=1S/C28H53NO5Si2/c1-13-28(31,18-17-19-36(14-2,15-3)16-4)24(21-30)33-25-20-23(26(29(9)10)22(5)32-25)34-35(11,12)27(6,7)8/h1,22-26,30-31H,14-16,18,20-21H2,2-12H3/t22-,23-,24+,25-,26+,28-/m0/s1
InChIKeyHXWVSPFQTLLJMX-APSJSYONSA-N
MW539.91 g/mol
LogP4.62
Rot. Bonds11

About (2R,3R)-2-[(2S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(dimethylamino)-6-methyloxan-2-yl]oxy-3-ethynyl-6-triethylsilylhex-5-yne-1,3-diol

(2R,3R)-2-[(2S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(dimethylamino)-6-methyloxan-2-yl]oxy-3-ethynyl-6-triethylsilylhex-5-yne-1,3-diol (PubChem CID 102082611) has the molecular formula C28H53NO5Si2 and a molecular weight of 539.91 g/mol. Its IUPAC name is (2R,3R)-2-[(2S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(dimethylamino)-6-methyloxan-2-yl]oxy-3-ethynyl-6-triethylsilylhex-5-yne-1,3-diol.

Molecular Properties

Compound Name(2R,3R)-2-[(2S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(dimethylamino)-6-methyloxan-2-yl]oxy-3-ethynyl-6-triethylsilylhex-5-yne-1,3-diol
PubChem CID102082611
Molecular FormulaC28H53NO5Si2
Molecular Weight539.91 g/mol
Exact Mass539.35
IUPAC Name(2R,3R)-2-[(2S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(dimethylamino)-6-methyloxan-2-yl]oxy-3-ethynyl-6-triethylsilylhex-5-yne-1,3-diol
SMILESC#C[C@](O)(CC#C[Si](CC)(CC)CC)[C@@H](CO)O[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](N(C)C)[C@H](C)O1
InChIInChI=1S/C28H53NO5Si2/c1-13-28(31,18-17-19-36(14-2,15-3)16-4)24(21-30)33-25-20-23(26(29(9)10)22(5)32-25)34-35(11,12)27(6,7)8/h1,22-26,30-31H,14-16,18,20-21H2,2-12H3/t22-,23-,24+,25-,26+,28-/m0/s1
InChIKeyHXWVSPFQTLLJMX-APSJSYONSA-N
XLogP4.62
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.91
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(dimethylamino)-6-methyloxan-2-ol
CID 16657977
(2S,3S,4S,6S)-6-[(2S,3R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyhex-5-yn-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxane-3,4-diol
CID 101210684
(1S,2S,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexane-1,2-diol
CID 101111315
[(2R,3R,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-prop-2-ynoxyoxan-4-yl] acetate
CID 100975997
(2R,3S,4R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxyoxan-3-yl]oxy-2-methyloxan-4-ol
CID 24897800
[(2R,3S,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methyloxan-4-yl] acetate
CID 70170361
[(2S,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxolan-2-yl]methanol
CID 45277017
tert-butyl-[(2S,3R,4S,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]-2-methyloxan-3-yl]oxy-dimethylsilane
CID 134896322
[(4R,6R)-3-[(2S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]sulfanyl-6-methoxy-2-methyloxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 135022559
[(4R,6R)-3-[(2R,4R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]sulfanyl-6-methoxy-2-methyloxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 135022715
4-[(2R,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]-2-hydroxy-5-methoxybenzonitrile
CID 139247736
[3-[tert-butyl(dimethyl)silyl]oxycyclobutyl]methanol
CID 66698189

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[(2S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(dimethylamino)-6-methyloxan-2-yl]oxy-3-ethynyl-6-triethylsilylhex-5-yne-1,3-diol?
The IUPAC name of (2R,3R)-2-[(2S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(dimethylamino)-6-methyloxan-2-yl]oxy-3-ethynyl-6-triethylsilylhex-5-yne-1,3-diol (CID 102082611) is (2R,3R)-2-[(2S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(dimethylamino)-6-methyloxan-2-yl]oxy-3-ethynyl-6-triethylsilylhex-5-yne-1,3-diol.
What is the SMILES notation for (2R,3R)-2-[(2S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(dimethylamino)-6-methyloxan-2-yl]oxy-3-ethynyl-6-triethylsilylhex-5-yne-1,3-diol?
The canonical SMILES for (2R,3R)-2-[(2S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(dimethylamino)-6-methyloxan-2-yl]oxy-3-ethynyl-6-triethylsilylhex-5-yne-1,3-diol is C#C[C@](O)(CC#C[Si](CC)(CC)CC)[C@@H](CO)O[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](N(C)C)[C@H](C)O1.
What is the InChIKey of (2R,3R)-2-[(2S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(dimethylamino)-6-methyloxan-2-yl]oxy-3-ethynyl-6-triethylsilylhex-5-yne-1,3-diol?
The InChIKey is HXWVSPFQTLLJMX-APSJSYONSA-N. The full InChI is InChI=1S/C28H53NO5Si2/c1-13-28(31,18-17-19-36(14-2,15-3)16-4)24(21-30)33-25-20-23(26(29(9)10)22(5)32-25)34-35(11,12)27(6,7)8/h1,22-26,30-31H,14-16,18,20-21H2,2-12H3/t22-,23-,24+,25-,26+,28-/m0/s1.
What are the key properties of (2R,3R)-2-[(2S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(dimethylamino)-6-methyloxan-2-yl]oxy-3-ethynyl-6-triethylsilylhex-5-yne-1,3-diol?
(2R,3R)-2-[(2S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(dimethylamino)-6-methyloxan-2-yl]oxy-3-ethynyl-6-triethylsilylhex-5-yne-1,3-diol has a molecular weight of 539.91 g/mol, XLogP of 4.62, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[(2S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(dimethylamino)-6-methyloxan-2-yl]oxy-3-ethynyl-6-triethylsilylhex-5-yne-1,3-diol is sourced from PubChem (CID 102082611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).