(3S,5S,7S)-9-[tert-butyl(diphenyl)silyl]oxy-5,7-bis(methoxymethoxy)-1-phenyl-1-phenylsulfanylnonan-3-ol

C41H54O6SSi — CID 10439732

IUPAC(3S,5S,7S)-9-[tert-butyl(diphenyl)silyl]oxy-5,7-bis(methoxymethoxy)-1-phenyl-1-phenylsulfanylnonan-3-ol
SMILESCOCO[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H](C[C@H](O)CC(Sc1ccccc1)c1ccccc1)OCOC
InChIInChI=1S/C41H54O6SSi/c1-41(2,3)49(38-22-14-8-15-23-38,39-24-16-9-17-25-39)47-27-26-35(45-31-43-4)30-36(46-32-44-5)28-34(42)29-40(33-18-10-6-11-19-33)48-37-20-12-7-13-21-37/h6-25,34-36,40,42H,26-32H2,1-5H3/t34-,35-,36-,40?/m0/s1
InChIKeyVUKSGSVBRARPHS-QEKFDDAZSA-N
MW703.03 g/mol
LogP8.00
Rot. Bonds21

About (3S,5S,7S)-9-[tert-butyl(diphenyl)silyl]oxy-5,7-bis(methoxymethoxy)-1-phenyl-1-phenylsulfanylnonan-3-ol

(3S,5S,7S)-9-[tert-butyl(diphenyl)silyl]oxy-5,7-bis(methoxymethoxy)-1-phenyl-1-phenylsulfanylnonan-3-ol (PubChem CID 10439732) has the molecular formula C41H54O6SSi and a molecular weight of 703.03 g/mol. Its IUPAC name is (3S,5S,7S)-9-[tert-butyl(diphenyl)silyl]oxy-5,7-bis(methoxymethoxy)-1-phenyl-1-phenylsulfanylnonan-3-ol.

Molecular Properties

Compound Name(3S,5S,7S)-9-[tert-butyl(diphenyl)silyl]oxy-5,7-bis(methoxymethoxy)-1-phenyl-1-phenylsulfanylnonan-3-ol
PubChem CID10439732
Molecular FormulaC41H54O6SSi
Molecular Weight703.03 g/mol
Exact Mass702.34
IUPAC Name(3S,5S,7S)-9-[tert-butyl(diphenyl)silyl]oxy-5,7-bis(methoxymethoxy)-1-phenyl-1-phenylsulfanylnonan-3-ol
SMILESCOCO[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H](C[C@H](O)CC(Sc1ccccc1)c1ccccc1)OCOC
InChIInChI=1S/C41H54O6SSi/c1-41(2,3)49(38-22-14-8-15-23-38,39-24-16-9-17-25-39)47-27-26-35(45-31-43-4)30-36(46-32-44-5)28-34(42)29-40(33-18-10-6-11-19-33)48-37-20-12-7-13-21-37/h6-25,34-36,40,42H,26-32H2,1-5H3/t34-,35-,36-,40?/m0/s1
InChIKeyVUKSGSVBRARPHS-QEKFDDAZSA-N
XLogP8.00
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.03
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(4R,5S,6S)-8-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethyloctoxy]-tert-butyl-diphenylsilane
CID 10438503
4-(4-Benzylphenyl)sulfanyl-1-[tert-butyl(diphenyl)silyl]butane-1,3-diol
CID 53830213
(2R,4R)-1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-5-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dioxan-2-yl]-4-methyl-3-methylidenepentan-2-ol
CID 174100148
[(3S,5R,7S)-9-[tert-butyl(diphenyl)silyl]oxy-5,7-bis(methoxymethoxy)-1-phenyl-1-phenylsulfanylnonan-3-yl] acetate
CID 9987601
tert-butyl-[(4R,5S,6S)-5-(methoxymethoxy)-4,6-dimethyl-8-phenylsulfanyloctoxy]-diphenylsilane
CID 10460547
(2S,3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]decan-2-ol
CID 11006823
(2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dien-1-ol
CID 11114673
(2R)-2-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]propan-1-ol
CID 11135277
[(3S,5R,7S)-9-hydroxy-5,7-bis(methoxymethoxy)-1-phenyl-1-phenylsulfanylnonan-3-yl] acetate
CID 11755925
(2S,3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1-(4-methylphenyl)sulfinyldecan-2-ol
CID 21608405
(2R,3R,4S,6S,7S,13R,17R,18E,21R,22E,25S)-6,7,13,17,21,25-hexakis[[tert-butyl(dimethyl)silyl]oxy]-26-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1-phenylsulfanyl-3-(2-trimethylsilylethoxymethoxy)hexacosa-18,22-dien-2-ol
CID 23726451
(2S,3R,4S,6S,7S,13R,17R,18E,21R,22E,25S)-6,7,13,17,21,25-hexakis[[tert-butyl(dimethyl)silyl]oxy]-26-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1-phenylsulfanyl-3-(2-trimethylsilylethoxymethoxy)hexacosa-18,22-dien-2-ol
CID 101446223

Frequently Asked Questions

What is the IUPAC name of (3S,5S,7S)-9-[tert-butyl(diphenyl)silyl]oxy-5,7-bis(methoxymethoxy)-1-phenyl-1-phenylsulfanylnonan-3-ol?
The IUPAC name of (3S,5S,7S)-9-[tert-butyl(diphenyl)silyl]oxy-5,7-bis(methoxymethoxy)-1-phenyl-1-phenylsulfanylnonan-3-ol (CID 10439732) is (3S,5S,7S)-9-[tert-butyl(diphenyl)silyl]oxy-5,7-bis(methoxymethoxy)-1-phenyl-1-phenylsulfanylnonan-3-ol.
What is the SMILES notation for (3S,5S,7S)-9-[tert-butyl(diphenyl)silyl]oxy-5,7-bis(methoxymethoxy)-1-phenyl-1-phenylsulfanylnonan-3-ol?
The canonical SMILES for (3S,5S,7S)-9-[tert-butyl(diphenyl)silyl]oxy-5,7-bis(methoxymethoxy)-1-phenyl-1-phenylsulfanylnonan-3-ol is COCO[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H](C[C@H](O)CC(Sc1ccccc1)c1ccccc1)OCOC.
What is the InChIKey of (3S,5S,7S)-9-[tert-butyl(diphenyl)silyl]oxy-5,7-bis(methoxymethoxy)-1-phenyl-1-phenylsulfanylnonan-3-ol?
The InChIKey is VUKSGSVBRARPHS-QEKFDDAZSA-N. The full InChI is InChI=1S/C41H54O6SSi/c1-41(2,3)49(38-22-14-8-15-23-38,39-24-16-9-17-25-39)47-27-26-35(45-31-43-4)30-36(46-32-44-5)28-34(42)29-40(33-18-10-6-11-19-33)48-37-20-12-7-13-21-37/h6-25,34-36,40,42H,26-32H2,1-5H3/t34-,35-,36-,40?/m0/s1.
What are the key properties of (3S,5S,7S)-9-[tert-butyl(diphenyl)silyl]oxy-5,7-bis(methoxymethoxy)-1-phenyl-1-phenylsulfanylnonan-3-ol?
(3S,5S,7S)-9-[tert-butyl(diphenyl)silyl]oxy-5,7-bis(methoxymethoxy)-1-phenyl-1-phenylsulfanylnonan-3-ol has a molecular weight of 703.03 g/mol, XLogP of 8.00, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,7S)-9-[tert-butyl(diphenyl)silyl]oxy-5,7-bis(methoxymethoxy)-1-phenyl-1-phenylsulfanylnonan-3-ol is sourced from PubChem (CID 10439732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).