[(1R,2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(1,3-dithian-2-yl)-1-methylcyclohexyl]methanol

C35H56O3S2Si2 — CID 10508398

IUPAC[(1R,2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(1,3-dithian-2-yl)-1-methylcyclohexyl]methanol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@@](C)(CO)[C@H](C2SCCCS2)[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C35H56O3S2Si2/c1-33(2,3)41(8,9)38-30-21-22-35(7,26-36)31(32-39-23-16-24-40-32)29(30)25-37-42(34(4,5)6,27-17-12-10-13-18-27)28-19-14-11-15-20-28/h10-15,17-20,29-32,36H,16,21-26H2,1-9H3/t29-,30+,31+,35+/m1/s1
InChIKeyQSPQJWXCUAWOKJ-ZALLFBGUSA-N
MW645.14 g/mol
LogP8.17
Rot. Bonds9

About [(1R,2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(1,3-dithian-2-yl)-1-methylcyclohexyl]methanol

[(1R,2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(1,3-dithian-2-yl)-1-methylcyclohexyl]methanol (PubChem CID 10508398) has the molecular formula C35H56O3S2Si2 and a molecular weight of 645.14 g/mol. Its IUPAC name is [(1R,2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(1,3-dithian-2-yl)-1-methylcyclohexyl]methanol.

Molecular Properties

Compound Name[(1R,2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(1,3-dithian-2-yl)-1-methylcyclohexyl]methanol
PubChem CID10508398
Molecular FormulaC35H56O3S2Si2
Molecular Weight645.14 g/mol
Exact Mass644.32
IUPAC Name[(1R,2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(1,3-dithian-2-yl)-1-methylcyclohexyl]methanol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@@](C)(CO)[C@H](C2SCCCS2)[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C35H56O3S2Si2/c1-33(2,3)41(8,9)38-30-21-22-35(7,26-36)31(32-39-23-16-24-40-32)29(30)25-37-42(34(4,5)6,27-17-12-10-13-18-27)28-19-14-11-15-20-28/h10-15,17-20,29-32,36H,16,21-26H2,1-9H3/t29-,30+,31+,35+/m1/s1
InChIKeyQSPQJWXCUAWOKJ-ZALLFBGUSA-N
XLogP8.17
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.14
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(1,3-dithian-2-yl)-1-methylcyclohexyl]methanol with MolForge

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Related Compounds

(3R,5S)-1-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)-6-methylheptane-3,5-diol
CID 101414683
tert-butyl-[(3R,4R,5S,6S)-2-(1,3-dithian-2-yl)-2,4,6,10-tetramethyl-3-triphenylsilyloxyundec-10-en-5-yl]oxy-dimethylsilane
CID 10974640
tert-butyl-[(4S,5S,6R,7R)-8-(1,3-dithian-2-yl)-4,6,8-trimethyl-7-triphenylsilyloxynon-1-en-5-yl]oxy-dimethylsilane
CID 11050741
[(3S,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[tert-butyl(diphenyl)silyl]oxy-8-(1,3-dithian-2-yl)-8-methylnonan-3-yl]oxy-tert-butyl-dimethylsilane
CID 53362870
(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[2-(2-phenylethyl)-1,3-dithian-2-yl]butan-2-ol
CID 101208323
(2S,3R,4R)-1-[2-[(E,2R,3S)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-trimethylsilyloxyhept-4-en-2-yl]-1,3-dithian-2-yl]-7-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-3-methylheptan-2-ol
CID 122372804

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(1,3-dithian-2-yl)-1-methylcyclohexyl]methanol?
The IUPAC name of [(1R,2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(1,3-dithian-2-yl)-1-methylcyclohexyl]methanol (CID 10508398) is [(1R,2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(1,3-dithian-2-yl)-1-methylcyclohexyl]methanol.
What is the SMILES notation for [(1R,2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(1,3-dithian-2-yl)-1-methylcyclohexyl]methanol?
The canonical SMILES for [(1R,2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(1,3-dithian-2-yl)-1-methylcyclohexyl]methanol is CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@](C)(CO)[C@H](C2SCCCS2)[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(1R,2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(1,3-dithian-2-yl)-1-methylcyclohexyl]methanol?
The InChIKey is QSPQJWXCUAWOKJ-ZALLFBGUSA-N. The full InChI is InChI=1S/C35H56O3S2Si2/c1-33(2,3)41(8,9)38-30-21-22-35(7,26-36)31(32-39-23-16-24-40-32)29(30)25-37-42(34(4,5)6,27-17-12-10-13-18-27)28-19-14-11-15-20-28/h10-15,17-20,29-32,36H,16,21-26H2,1-9H3/t29-,30+,31+,35+/m1/s1.
What are the key properties of [(1R,2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(1,3-dithian-2-yl)-1-methylcyclohexyl]methanol?
[(1R,2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(1,3-dithian-2-yl)-1-methylcyclohexyl]methanol has a molecular weight of 645.14 g/mol, XLogP of 8.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(1,3-dithian-2-yl)-1-methylcyclohexyl]methanol is sourced from PubChem (CID 10508398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).