(2S,3S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-3-iodo-6-methyloxan-2-ol

C38H47IO4Si2 — CID 171125346

IUPAC(2S,3S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-3-iodo-6-methyloxan-2-ol
SMILESC[C@H]1O[C@H](O)[C@@H](I)[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C38H47IO4Si2/c1-28-34(42-44(37(2,3)4,29-20-12-8-13-21-29)30-22-14-9-15-23-30)35(33(39)36(40)41-28)43-45(38(5,6)7,31-24-16-10-17-25-31)32-26-18-11-19-27-32/h8-28,33-36,40H,1-7H3/t28-,33+,34-,35-,36+/m1/s1
InChIKeyQTWAYBBANMMAAP-LICMVWMQSA-N
MW750.87 g/mol
LogP6.42
Rot. Bonds8

About (2S,3S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-3-iodo-6-methyloxan-2-ol

(2S,3S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-3-iodo-6-methyloxan-2-ol (PubChem CID 171125346) has the molecular formula C38H47IO4Si2 and a molecular weight of 750.87 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-3-iodo-6-methyloxan-2-ol.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-3-iodo-6-methyloxan-2-ol
PubChem CID171125346
Molecular FormulaC38H47IO4Si2
Molecular Weight750.87 g/mol
Exact Mass750.21
IUPAC Name(2S,3S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-3-iodo-6-methyloxan-2-ol
SMILESC[C@H]1O[C@H](O)[C@@H](I)[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C38H47IO4Si2/c1-28-34(42-44(37(2,3)4,29-20-12-8-13-21-29)30-22-14-9-15-23-30)35(33(39)36(40)41-28)43-45(38(5,6)7,31-24-16-10-17-25-31)32-26-18-11-19-27-32/h8-28,33-36,40H,1-7H3/t28-,33+,34-,35-,36+/m1/s1
InChIKeyQTWAYBBANMMAAP-LICMVWMQSA-N
XLogP6.42
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.87
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodooxan-2-ol
CID 171122436
[(2S,3R,4S,5R,6S)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-3-iodo-6-methyloxan-2-yl] acetate
CID 101050608
(3S,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-phenyloxolan-2-ol
CID 102433801
(2S,3R,4S,6R)-3-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-2-methyloxan-4-ol
CID 177394561
[(2S,5R,6R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 171124282
(2R,3R,4R)-4-[(2S,3R,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-3-iodo-6-methyloxan-2-yl]oxy-3-[tert-butyl(diphenyl)silyl]oxyhex-5-yn-2-ol
CID 11297744
(3S,4S,5S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-(hydroxymethyl)oxane-2,4,5-triol
CID 10811969
tert-butyl-(3-oxabicyclo[3.2.1]octan-8-yloxy)-diphenylsilane
CID 171553746
3-[tert-butyl(diphenyl)silyl]oxycyclobutan-1-ol
CID 59414974
(3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
CID 171122175
(1R,4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-ol
CID 10571070
(1S,2R,4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-ol
CID 101017191

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-3-iodo-6-methyloxan-2-ol?
The IUPAC name of (2S,3S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-3-iodo-6-methyloxan-2-ol (CID 171125346) is (2S,3S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-3-iodo-6-methyloxan-2-ol.
What is the SMILES notation for (2S,3S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-3-iodo-6-methyloxan-2-ol?
The canonical SMILES for (2S,3S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-3-iodo-6-methyloxan-2-ol is C[C@H]1O[C@H](O)[C@@H](I)[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (2S,3S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-3-iodo-6-methyloxan-2-ol?
The InChIKey is QTWAYBBANMMAAP-LICMVWMQSA-N. The full InChI is InChI=1S/C38H47IO4Si2/c1-28-34(42-44(37(2,3)4,29-20-12-8-13-21-29)30-22-14-9-15-23-30)35(33(39)36(40)41-28)43-45(38(5,6)7,31-24-16-10-17-25-31)32-26-18-11-19-27-32/h8-28,33-36,40H,1-7H3/t28-,33+,34-,35-,36+/m1/s1.
What are the key properties of (2S,3S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-3-iodo-6-methyloxan-2-ol?
(2S,3S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-3-iodo-6-methyloxan-2-ol has a molecular weight of 750.87 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-3-iodo-6-methyloxan-2-ol is sourced from PubChem (CID 171125346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).