[(4R,6S,7S,11R,14R,15S)-14-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]methanol

C40H54O6S2Si — CID 10628687

IUPAC[(4R,6S,7S,11R,14R,15S)-14-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]methanol
SMILESCC(C)(C)[Si](C)(C)O[C@@H](c1ccccc1)[C@@H]1O[C@]2(CCC[C@H](CSc3ccccc3)O2)[C@@]2(CCC[C@H](CSc3ccccc3)O2)O[C@H]1CO
InChIInChI=1S/C40H54O6S2Si/c1-38(2,3)49(4,5)46-36(30-17-9-6-10-18-30)37-35(27-41)44-39(25-15-19-31(42-39)28-47-33-21-11-7-12-22-33)40(45-37)26-16-20-32(43-40)29-48-34-23-13-8-14-24-34/h6-14,17-18,21-24,31-32,35-37,41H,15-16,19-20,25-29H2,1-5H3/t31-,32-,35+,36+,37-,39-,40-/m1/s1
InChIKeyJOQHIHQIGYUQCC-YSULKAOFSA-N
MW723.09 g/mol
LogP9.64
Rot. Bonds11

About [(4R,6S,7S,11R,14R,15S)-14-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]methanol

[(4R,6S,7S,11R,14R,15S)-14-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]methanol (PubChem CID 10628687) has the molecular formula C40H54O6S2Si and a molecular weight of 723.09 g/mol. Its IUPAC name is [(4R,6S,7S,11R,14R,15S)-14-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]methanol.

Molecular Properties

Compound Name[(4R,6S,7S,11R,14R,15S)-14-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]methanol
PubChem CID10628687
Molecular FormulaC40H54O6S2Si
Molecular Weight723.09 g/mol
Exact Mass722.31
IUPAC Name[(4R,6S,7S,11R,14R,15S)-14-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]methanol
SMILESCC(C)(C)[Si](C)(C)O[C@@H](c1ccccc1)[C@@H]1O[C@]2(CCC[C@H](CSc3ccccc3)O2)[C@@]2(CCC[C@H](CSc3ccccc3)O2)O[C@H]1CO
InChIInChI=1S/C40H54O6S2Si/c1-38(2,3)49(4,5)46-36(30-17-9-6-10-18-30)37-35(27-41)44-39(25-15-19-31(42-39)28-47-33-21-11-7-12-22-33)40(45-37)26-16-20-32(43-40)29-48-34-23-13-8-14-24-34/h6-14,17-18,21-24,31-32,35-37,41H,15-16,19-20,25-29H2,1-5H3/t31-,32-,35+,36+,37-,39-,40-/m1/s1
InChIKeyJOQHIHQIGYUQCC-YSULKAOFSA-N
XLogP9.64
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.09
LogP ≤ 59.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(4R,6S,7S,11R,14R,15S)-14-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]methanol with MolForge

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Related Compounds

(1S,5E)-1-[(S)-[6-[bis(phenylmethoxy)methyl]cyclohexa-1,5-dien-1-yl]-hydroxymethyl]-4,6,6-trimethyl-5-(phenylsulfanylmethylidene)-3-tri(propan-2-yl)silyloxycyclohex-3-en-1-ol
CID 15521065
t-Butyldimethylsilyl 3-O-allyloxycarbonyl-4-O-benzyl-2-O-[(S)-2-(phenylthiomethyl)benzyl]-beta-D-glucopyranose
CID 45273835
t-Butyldimethylsilyl 4-O-benzyl-2-O-{(1S)-phenyl-2-phenylsulfanyl-ethyl}-beta-D-glucopyranoside
CID 45273843
t-Butyldimethylsilyl 3-O-allyloxycarbonyl-4,6-O-benzylidene-2-O-[(S)-2-(phenylthiomethyl) benzyl]-beta-D-glucopyranose
CID 45273853
t-Butyldimethylsilyl 4,6-O-benzylidene-2-O-[(S)-2-(phenylthiomethyl)benzyl]-beta-D-glucopyranose
CID 45273858
t-Butyldimethylsilyl 3-O-acetyl-4,6-O-benzylidene-2-O-[(S)-2-(phenylthiomethyl)benzyl]-beta-D-glucopyranose
CID 45273863
t-Butyldimethylsilyl 3-O-acetyl-4-O-benzyl-2-O-[(S)-2-(phenylthiomethyl)benzyl]-beta-D-glucopyranose
CID 45273869
[(2S,3S,5R,6R)-3-[(1S,3R,8R,9R,10S,14S)-6,6-ditert-butyl-12,12-dimethyl-9-tri(propan-2-yl)silyloxy-2,5,7,11,13-pentaoxa-6-silatricyclo[8.4.0.03,8]tetradecan-14-yl]-5-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methanol
CID 102215803
(6S,8aR)-7-[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 134864442
(6S,8aR)-7-[(2S,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 134864446
(2S)-1-[2-[[(4R,6R)-6-[(2R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-2-(2-trimethylsilylethoxymethoxy)octyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-1,3-dithian-2-yl]-3-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]propan-2-ol
CID 134874922
(S)-[2-[[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-1,3-dithian-2-yl]-[(4R,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methanol
CID 134970302

Frequently Asked Questions

What is the IUPAC name of [(4R,6S,7S,11R,14R,15S)-14-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]methanol?
The IUPAC name of [(4R,6S,7S,11R,14R,15S)-14-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]methanol (CID 10628687) is [(4R,6S,7S,11R,14R,15S)-14-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]methanol.
What is the SMILES notation for [(4R,6S,7S,11R,14R,15S)-14-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]methanol?
The canonical SMILES for [(4R,6S,7S,11R,14R,15S)-14-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]methanol is CC(C)(C)[Si](C)(C)O[C@@H](c1ccccc1)[C@@H]1O[C@]2(CCC[C@H](CSc3ccccc3)O2)[C@@]2(CCC[C@H](CSc3ccccc3)O2)O[C@H]1CO.
What is the InChIKey of [(4R,6S,7S,11R,14R,15S)-14-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]methanol?
The InChIKey is JOQHIHQIGYUQCC-YSULKAOFSA-N. The full InChI is InChI=1S/C40H54O6S2Si/c1-38(2,3)49(4,5)46-36(30-17-9-6-10-18-30)37-35(27-41)44-39(25-15-19-31(42-39)28-47-33-21-11-7-12-22-33)40(45-37)26-16-20-32(43-40)29-48-34-23-13-8-14-24-34/h6-14,17-18,21-24,31-32,35-37,41H,15-16,19-20,25-29H2,1-5H3/t31-,32-,35+,36+,37-,39-,40-/m1/s1.
What are the key properties of [(4R,6S,7S,11R,14R,15S)-14-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]methanol?
[(4R,6S,7S,11R,14R,15S)-14-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]methanol has a molecular weight of 723.09 g/mol, XLogP of 9.64, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6S,7S,11R,14R,15S)-14-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]methanol is sourced from PubChem (CID 10628687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).