[(3S)-6-[4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]butyl]-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-3-yl]methanol

C50H62O5SSi2 — CID 10010705

IUPAC[(3S)-6-[4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]butyl]-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-3-yl]methanol
SMILESCc1ccc([S@](=O)C2=C(CCC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC[C@H](CO)C2)cc1
InChIInChI=1S/C50H62O5SSi2/c1-39-28-31-42(32-29-39)56(52)48-34-41(35-51)36-53-47(48)33-30-40(37-54-57(49(2,3)4,43-20-12-8-13-21-43)44-22-14-9-15-23-44)38-55-58(50(5,6)7,45-24-16-10-17-25-45)46-26-18-11-19-27-46/h8-29,31-32,40-41,51H,30,33-38H2,1-7H3/t41-,56-/m0/s1
InChIKeyOUGBTAXHGFJKJA-MATUCVPHSA-N
MW831.28 g/mol
LogP8.89
Rot. Bonds16

About [(3S)-6-[4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]butyl]-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-3-yl]methanol

[(3S)-6-[4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]butyl]-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-3-yl]methanol (PubChem CID 10010705) has the molecular formula C50H62O5SSi2 and a molecular weight of 831.28 g/mol. Its IUPAC name is [(3S)-6-[4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]butyl]-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-6-[4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]butyl]-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-3-yl]methanol
PubChem CID10010705
Molecular FormulaC50H62O5SSi2
Molecular Weight831.28 g/mol
Exact Mass830.39
IUPAC Name[(3S)-6-[4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]butyl]-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-3-yl]methanol
SMILESCc1ccc([S@](=O)C2=C(CCC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC[C@H](CO)C2)cc1
InChIInChI=1S/C50H62O5SSi2/c1-39-28-31-42(32-29-39)56(52)48-34-41(35-51)36-53-47(48)33-30-40(37-54-57(49(2,3)4,43-20-12-8-13-21-43)44-22-14-9-15-23-44)38-55-58(50(5,6)7,45-24-16-10-17-25-45)46-26-18-11-19-27-46/h8-29,31-32,40-41,51H,30,33-38H2,1-7H3/t41-,56-/m0/s1
InChIKeyOUGBTAXHGFJKJA-MATUCVPHSA-N
XLogP8.89
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.28
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-6-[4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]butyl]-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-3-yl]methyl 2,2,2-trifluoroacetate
CID 10463533
tert-butyl-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(3R)-5-[(S)-(4-methylphenyl)sulfinyl]-3-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]butoxy]-diphenylsilane
CID 10056648
tert-butyl-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(3S)-5-[(S)-(4-methylphenyl)sulfinyl]-3-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]butoxy]-diphenylsilane
CID 10350832
6-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(R)-(4-methylphenyl)sulfinyl]hexan-2-ol
CID 10395369

Frequently Asked Questions

What is the IUPAC name of [(3S)-6-[4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]butyl]-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-3-yl]methanol?
The IUPAC name of [(3S)-6-[4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]butyl]-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-3-yl]methanol (CID 10010705) is [(3S)-6-[4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]butyl]-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-3-yl]methanol.
What is the SMILES notation for [(3S)-6-[4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]butyl]-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-3-yl]methanol?
The canonical SMILES for [(3S)-6-[4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]butyl]-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-3-yl]methanol is Cc1ccc([S@](=O)C2=C(CCC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC[C@H](CO)C2)cc1.
What is the InChIKey of [(3S)-6-[4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]butyl]-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-3-yl]methanol?
The InChIKey is OUGBTAXHGFJKJA-MATUCVPHSA-N. The full InChI is InChI=1S/C50H62O5SSi2/c1-39-28-31-42(32-29-39)56(52)48-34-41(35-51)36-53-47(48)33-30-40(37-54-57(49(2,3)4,43-20-12-8-13-21-43)44-22-14-9-15-23-44)38-55-58(50(5,6)7,45-24-16-10-17-25-45)46-26-18-11-19-27-46/h8-29,31-32,40-41,51H,30,33-38H2,1-7H3/t41-,56-/m0/s1.
What are the key properties of [(3S)-6-[4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]butyl]-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-3-yl]methanol?
[(3S)-6-[4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]butyl]-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-3-yl]methanol has a molecular weight of 831.28 g/mol, XLogP of 8.89, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-[4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]butyl]-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-3-yl]methanol is sourced from PubChem (CID 10010705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).