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

C39H50O6S2Si — CID 10699951

IUPAC(4R,6S,7R,11R,15S)-15-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
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)OC1=O
InChIInChI=1S/C39H50O6S2Si/c1-37(2,3)48(4,5)45-34(29-17-9-6-10-18-29)35-36(40)44-39(26-16-20-31(42-39)28-47-33-23-13-8-14-24-33)38(43-35)25-15-19-30(41-38)27-46-32-21-11-7-12-22-32/h6-14,17-18,21-24,30-31,34-35H,15-16,19-20,25-28H2,1-5H3/t30-,31-,34+,35+,38-,39-/m1/s1
InChIKeyJKHQGLYAZQIFRZ-VIZZXJDCSA-N
MW707.04 g/mol
LogP9.81
Rot. Bonds10

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

(4R,6S,7R,11R,15S)-15-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one (PubChem CID 10699951) has the molecular formula C39H50O6S2Si and a molecular weight of 707.04 g/mol. Its IUPAC name is (4R,6S,7R,11R,15S)-15-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one.

Molecular Properties

Compound Name(4R,6S,7R,11R,15S)-15-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
PubChem CID10699951
Molecular FormulaC39H50O6S2Si
Molecular Weight707.04 g/mol
Exact Mass706.28
IUPAC Name(4R,6S,7R,11R,15S)-15-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
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)OC1=O
InChIInChI=1S/C39H50O6S2Si/c1-37(2,3)48(4,5)45-34(29-17-9-6-10-18-29)35-36(40)44-39(26-16-20-31(42-39)28-47-33-23-13-8-14-24-33)38(43-35)25-15-19-30(41-38)27-46-32-21-11-7-12-22-32/h6-14,17-18,21-24,30-31,34-35H,15-16,19-20,25-28H2,1-5H3/t30-,31-,34+,35+,38-,39-/m1/s1
InChIKeyJKHQGLYAZQIFRZ-VIZZXJDCSA-N
XLogP9.81
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.04
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 4,5-bis(benzyloxy)-3-(tert-butyldimethylsilyloxy)-6-(phenylthio)tetrahydro-2H-pyran-2-carboxylate
CID 16210712
t-Butyldimethylsilyl 3-O-acetyl-4,6-O-benzylidene-2-O-[(S)-2-(phenylthiomethyl)benzyl]-beta-D-glucopyranose
CID 45273863
(4R,6S,7R,11R,15S)-15-[(S)-hydroxy(phenyl)methyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
CID 10579352
(4R,6S,7R,11R,15R)-15-[(R)-hydroxy(phenyl)methyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
CID 10579353
[(4R,6S,7S,11R,14R,15R)-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 10580745
(6R,7R,15S)-15-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
CID 10623938
[(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
tert-butyl-dimethyl-[(S)-[(4R,6S,7R,11R,15S)-14-methylidene-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]-phenylmethoxy]silane
CID 10723442
2-(benzenesulfonyl)-1-[(4S,5S)-5-[(S)-[tert-butyl(diphenyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trimethoxybutan-1-one
CID 11061636
methyl (2S,3S,4R,5R,6R)-4-phenylmethoxy-6-phenylsulfanyl-5-prop-2-enoxy-3-tri(propan-2-yl)silyloxyoxane-2-carboxylate
CID 11330738
[(2R,4aR,6S,7R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 11365233
[(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-2-phenylsulfanyl-6-(prop-2-enoxycarbonyloxymethyl)oxan-3-yl] benzoate
CID 11365855

Frequently Asked Questions

What is the IUPAC name of (4R,6S,7R,11R,15S)-15-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one?
The IUPAC name of (4R,6S,7R,11R,15S)-15-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one (CID 10699951) is (4R,6S,7R,11R,15S)-15-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one.
What is the SMILES notation for (4R,6S,7R,11R,15S)-15-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one?
The canonical SMILES for (4R,6S,7R,11R,15S)-15-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one 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)OC1=O.
What is the InChIKey of (4R,6S,7R,11R,15S)-15-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one?
The InChIKey is JKHQGLYAZQIFRZ-VIZZXJDCSA-N. The full InChI is InChI=1S/C39H50O6S2Si/c1-37(2,3)48(4,5)45-34(29-17-9-6-10-18-29)35-36(40)44-39(26-16-20-31(42-39)28-47-33-23-13-8-14-24-33)38(43-35)25-15-19-30(41-38)27-46-32-21-11-7-12-22-32/h6-14,17-18,21-24,30-31,34-35H,15-16,19-20,25-28H2,1-5H3/t30-,31-,34+,35+,38-,39-/m1/s1.
What are the key properties of (4R,6S,7R,11R,15S)-15-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one?
(4R,6S,7R,11R,15S)-15-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one has a molecular weight of 707.04 g/mol, XLogP of 9.81, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,7R,11R,15S)-15-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one is sourced from PubChem (CID 10699951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).