(4S)-2-(benzenesulfonyl)-1,4-bis[(2S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-4-phenylmethoxybutan-1-ol

C59H72O8SSi2 — CID 11083606

IUPAC(4S)-2-(benzenesulfonyl)-1,4-bis[(2S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-4-phenylmethoxybutan-1-ol
SMILESCC(C)(C)[Si](OC[C@@H]1CC[C@@H](C(O)C(C[C@H](OCc2ccccc2)[C@@H]2CC[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)S(=O)(=O)c2ccccc2)O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C59H72O8SSi2/c1-58(2,3)69(49-29-17-9-18-30-49,50-31-19-10-20-32-50)64-43-46-37-39-53(66-46)55(63-42-45-25-13-7-14-26-45)41-56(68(61,62)48-27-15-8-16-28-48)57(60)54-40-38-47(67-54)44-65-70(59(4,5)6,51-33-21-11-22-34-51)52-35-23-12-24-36-52/h7-36,46-47,53-57,60H,37-44H2,1-6H3/t46-,47-,53-,54-,55-,56?,57?/m0/s1
InChIKeyFAIPCYPEZVEFDJ-TUFCGOEVSA-N
MW997.46 g/mol
LogP9.41
Rot. Bonds20

About (4S)-2-(benzenesulfonyl)-1,4-bis[(2S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-4-phenylmethoxybutan-1-ol

(4S)-2-(benzenesulfonyl)-1,4-bis[(2S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-4-phenylmethoxybutan-1-ol (PubChem CID 11083606) has the molecular formula C59H72O8SSi2 and a molecular weight of 997.46 g/mol. Its IUPAC name is (4S)-2-(benzenesulfonyl)-1,4-bis[(2S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-4-phenylmethoxybutan-1-ol.

Molecular Properties

Compound Name(4S)-2-(benzenesulfonyl)-1,4-bis[(2S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-4-phenylmethoxybutan-1-ol
PubChem CID11083606
Molecular FormulaC59H72O8SSi2
Molecular Weight997.46 g/mol
Exact Mass996.45
IUPAC Name(4S)-2-(benzenesulfonyl)-1,4-bis[(2S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-4-phenylmethoxybutan-1-ol
SMILESCC(C)(C)[Si](OC[C@@H]1CC[C@@H](C(O)C(C[C@H](OCc2ccccc2)[C@@H]2CC[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)S(=O)(=O)c2ccccc2)O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C59H72O8SSi2/c1-58(2,3)69(49-29-17-9-18-30-49,50-31-19-10-20-32-50)64-43-46-37-39-53(66-46)55(63-42-45-25-13-7-14-26-45)41-56(68(61,62)48-27-15-8-16-28-48)57(60)54-40-38-47(67-54)44-65-70(59(4,5)6,51-33-21-11-22-34-51)52-35-23-12-24-36-52/h7-36,46-47,53-57,60H,37-44H2,1-6H3/t46-,47-,53-,54-,55-,56?,57?/m0/s1
InChIKeyFAIPCYPEZVEFDJ-TUFCGOEVSA-N
XLogP9.41
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.46
LogP ≤ 59.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methanol
CID 10981523
[(2S,6S)-6-[(2R)-1-(benzenesulfonyl)butan-2-yl]oxan-2-yl]methoxy-tert-butyl-diphenylsilane
CID 101038654
(2R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-2-carboxylic acid
CID 66663469
(2R)-2-[(2R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]-2-hydroxy-1-phenylethanone
CID 11799218
[(3R,4R,7S)-2-benzoyloxy-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxyoxepan-3-yl] benzoate
CID 58940425
1-[(2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-dioxolan-4-yl]-2-phenylmethoxyethanol
CID 18649513
(2S,5S)-5-[(2S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]oxolane-2-carbaldehyde
CID 11070201
[(2R,3S)-3-(benzenesulfonyl)oxiran-2-yl]methoxy-tert-butyl-diphenylsilane
CID 11762183
(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-phenylmethoxypropanal
CID 101456152
tert-butyl-[[(2S,5S)-5-[(Z)-2-iodoethenyl]oxolan-2-yl]methoxy]-diphenylsilane
CID 57408148
2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-(phenylmethoxymethyl)oxolan-2-yl]ethoxy-tert-butyl-diphenylsilane
CID 134844652
[(2S,4R)-4-(benzenesulfonyl)-6-methoxyoxan-2-yl]methoxy-tert-butyl-diphenylsilane
CID 10973391

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(benzenesulfonyl)-1,4-bis[(2S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-4-phenylmethoxybutan-1-ol?
The IUPAC name of (4S)-2-(benzenesulfonyl)-1,4-bis[(2S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-4-phenylmethoxybutan-1-ol (CID 11083606) is (4S)-2-(benzenesulfonyl)-1,4-bis[(2S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-4-phenylmethoxybutan-1-ol.
What is the SMILES notation for (4S)-2-(benzenesulfonyl)-1,4-bis[(2S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-4-phenylmethoxybutan-1-ol?
The canonical SMILES for (4S)-2-(benzenesulfonyl)-1,4-bis[(2S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-4-phenylmethoxybutan-1-ol is CC(C)(C)[Si](OC[C@@H]1CC[C@@H](C(O)C(C[C@H](OCc2ccccc2)[C@@H]2CC[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)S(=O)(=O)c2ccccc2)O1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (4S)-2-(benzenesulfonyl)-1,4-bis[(2S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-4-phenylmethoxybutan-1-ol?
The InChIKey is FAIPCYPEZVEFDJ-TUFCGOEVSA-N. The full InChI is InChI=1S/C59H72O8SSi2/c1-58(2,3)69(49-29-17-9-18-30-49,50-31-19-10-20-32-50)64-43-46-37-39-53(66-46)55(63-42-45-25-13-7-14-26-45)41-56(68(61,62)48-27-15-8-16-28-48)57(60)54-40-38-47(67-54)44-65-70(59(4,5)6,51-33-21-11-22-34-51)52-35-23-12-24-36-52/h7-36,46-47,53-57,60H,37-44H2,1-6H3/t46-,47-,53-,54-,55-,56?,57?/m0/s1.
What are the key properties of (4S)-2-(benzenesulfonyl)-1,4-bis[(2S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-4-phenylmethoxybutan-1-ol?
(4S)-2-(benzenesulfonyl)-1,4-bis[(2S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-4-phenylmethoxybutan-1-ol has a molecular weight of 997.46 g/mol, XLogP of 9.41, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(benzenesulfonyl)-1,4-bis[(2S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-4-phenylmethoxybutan-1-ol is sourced from PubChem (CID 11083606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).