[(2R,3S,4R)-3-[(2S,4R,5S,6R)-5-[(2S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-phenylmethoxy-3,4-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate

C38H56O11SSi — CID 11039954

IUPAC[(2R,3S,4R)-3-[(2S,4R,5S,6R)-5-[(2S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-phenylmethoxy-3,4-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2OC=C[C@@H](OCc3ccccc3)[C@@H]2O[C@H]2C[C@@H](O)[C@H](O[C@H]3CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O3)[C@@H](C)O2)cc1
InChIInChI=1S/C38H56O11SSi/c1-25-14-16-29(17-15-25)50(40,41)44-24-33-37(32(20-21-42-33)43-23-28-12-10-9-11-13-28)48-35-22-30(39)36(27(3)46-35)47-34-19-18-31(26(2)45-34)49-51(7,8)38(4,5)6/h9-17,20-21,26-27,30-37,39H,18-19,22-24H2,1-8H3/t26-,27+,30+,31-,32+,33+,34-,35-,36+,37-/m0/s1
InChIKeyPUAQDRKFRVDDSX-OFDGIOJHSA-N
MW749.01 g/mol
LogP6.38
Rot. Bonds13

About [(2R,3S,4R)-3-[(2S,4R,5S,6R)-5-[(2S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-phenylmethoxy-3,4-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate

[(2R,3S,4R)-3-[(2S,4R,5S,6R)-5-[(2S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-phenylmethoxy-3,4-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 11039954) has the molecular formula C38H56O11SSi and a molecular weight of 749.01 g/mol. Its IUPAC name is [(2R,3S,4R)-3-[(2S,4R,5S,6R)-5-[(2S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-phenylmethoxy-3,4-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S,4R)-3-[(2S,4R,5S,6R)-5-[(2S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-phenylmethoxy-3,4-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID11039954
Molecular FormulaC38H56O11SSi
Molecular Weight749.01 g/mol
Exact Mass748.33
IUPAC Name[(2R,3S,4R)-3-[(2S,4R,5S,6R)-5-[(2S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-phenylmethoxy-3,4-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2OC=C[C@@H](OCc3ccccc3)[C@@H]2O[C@H]2C[C@@H](O)[C@H](O[C@H]3CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O3)[C@@H](C)O2)cc1
InChIInChI=1S/C38H56O11SSi/c1-25-14-16-29(17-15-25)50(40,41)44-24-33-37(32(20-21-42-33)43-23-28-12-10-9-11-13-28)48-35-22-30(39)36(27(3)46-35)47-34-19-18-31(26(2)45-34)49-51(7,8)38(4,5)6/h9-17,20-21,26-27,30-37,39H,18-19,22-24H2,1-8H3/t26-,27+,30+,31-,32+,33+,34-,35-,36+,37-/m0/s1
InChIKeyPUAQDRKFRVDDSX-OFDGIOJHSA-N
XLogP6.38
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.01
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R,3S,4R)-3-[(2S,4R,5S,6R)-5-[(2S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-phenylmethoxy-3,4-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(2R,3S,4R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-iodo-6-methyloxan-2-yl]oxy-4-phenylmethoxy-3,4-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate
CID 101130439
(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
tert-butyl-[(2S,3S,6S)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-dimethylsilane
CID 10919538
[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 11269588
[(2R,3R,4R,6S)-2-methyl-3-(4-methylphenyl)sulfonyloxy-6-phenylmethoxyoxan-4-yl] 4-methylbenzenesulfonate
CID 101187715
[(2R,3R,4R,5S,6S)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 11801923
[(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 23583995
[(2S,6S)-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate
CID 101410026
(2R,3S,6R)-2-methyl-6-[(2R,3S,6R)-2-methyl-6-[(2R,3S,6S)-2-methyl-6-phenylmethoxyoxan-3-yl]oxyoxan-3-yl]oxyoxan-3-ol
CID 102291667
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
(3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol
CID 101106224
[(2R,3R,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 21339252

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-3-[(2S,4R,5S,6R)-5-[(2S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-phenylmethoxy-3,4-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S,4R)-3-[(2S,4R,5S,6R)-5-[(2S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-phenylmethoxy-3,4-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate (CID 11039954) is [(2R,3S,4R)-3-[(2S,4R,5S,6R)-5-[(2S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-phenylmethoxy-3,4-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S,4R)-3-[(2S,4R,5S,6R)-5-[(2S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-phenylmethoxy-3,4-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S,4R)-3-[(2S,4R,5S,6R)-5-[(2S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-phenylmethoxy-3,4-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2OC=C[C@@H](OCc3ccccc3)[C@@H]2O[C@H]2C[C@@H](O)[C@H](O[C@H]3CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O3)[C@@H](C)O2)cc1.
What is the InChIKey of [(2R,3S,4R)-3-[(2S,4R,5S,6R)-5-[(2S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-phenylmethoxy-3,4-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is PUAQDRKFRVDDSX-OFDGIOJHSA-N. The full InChI is InChI=1S/C38H56O11SSi/c1-25-14-16-29(17-15-25)50(40,41)44-24-33-37(32(20-21-42-33)43-23-28-12-10-9-11-13-28)48-35-22-30(39)36(27(3)46-35)47-34-19-18-31(26(2)45-34)49-51(7,8)38(4,5)6/h9-17,20-21,26-27,30-37,39H,18-19,22-24H2,1-8H3/t26-,27+,30+,31-,32+,33+,34-,35-,36+,37-/m0/s1.
What are the key properties of [(2R,3S,4R)-3-[(2S,4R,5S,6R)-5-[(2S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-phenylmethoxy-3,4-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,3S,4R)-3-[(2S,4R,5S,6R)-5-[(2S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-phenylmethoxy-3,4-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 749.01 g/mol, XLogP of 6.38, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-3-[(2S,4R,5S,6R)-5-[(2S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-phenylmethoxy-3,4-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11039954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).