2-[(7R)-9-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10-oxa-1,4-dithiaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-diphenylsilane

C34H44O4S3Si — CID 134847182

IUPAC2-[(7R)-9-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10-oxa-1,4-dithiaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-diphenylsilane
SMILESC[C@H](CS(=O)(=O)c1ccccc1)C1C[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC2(O1)SCCS2
InChIInChI=1S/C34H44O4S3Si/c1-27(26-41(35,36)29-14-8-5-9-15-29)32-24-28(25-34(38-32)39-22-23-40-34)20-21-37-42(33(2,3)4,30-16-10-6-11-17-30)31-18-12-7-13-19-31/h5-19,27-28,32H,20-26H2,1-4H3/t27-,28-,32?/m1/s1
InChIKeyKSCIFOJGZCAVND-OZIXFKSASA-N
MW641.01 g/mol
LogP6.99
Rot. Bonds10

About 2-[(7R)-9-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10-oxa-1,4-dithiaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-diphenylsilane

2-[(7R)-9-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10-oxa-1,4-dithiaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-diphenylsilane (PubChem CID 134847182) has the molecular formula C34H44O4S3Si and a molecular weight of 641.01 g/mol. Its IUPAC name is 2-[(7R)-9-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10-oxa-1,4-dithiaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name2-[(7R)-9-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10-oxa-1,4-dithiaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-diphenylsilane
PubChem CID134847182
Molecular FormulaC34H44O4S3Si
Molecular Weight641.01 g/mol
Exact Mass640.22
IUPAC Name2-[(7R)-9-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10-oxa-1,4-dithiaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-diphenylsilane
SMILESC[C@H](CS(=O)(=O)c1ccccc1)C1C[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC2(O1)SCCS2
InChIInChI=1S/C34H44O4S3Si/c1-27(26-41(35,36)29-14-8-5-9-15-29)32-24-28(25-34(38-32)39-22-23-40-34)20-21-37-42(33(2,3)4,30-16-10-6-11-17-30)31-18-12-7-13-19-31/h5-19,27-28,32H,20-26H2,1-4H3/t27-,28-,32?/m1/s1
InChIKeyKSCIFOJGZCAVND-OZIXFKSASA-N
XLogP6.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.01
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-diphenylsilane
CID 10008618
[(4R,5S,6S)-8-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethyloctoxy]-tert-butyl-diphenylsilane
CID 10438503
[2-(benzenesulfonyl)-3-[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2,4-trimethyl-1,3-dioxan-4-yl]propyl]-trimethylsilane
CID 21681676
[2-(benzenesulfonyl)-3-[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-trimethylsilane
CID 21681678
(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methoxyoxolan-2-yl]propane-1,2-diol
CID 132528217
2-[(2S,3S,4R,5S)-3-(benzenesulfonylmethyl)-5-(iodomethyl)-4-methoxyoxolan-2-yl]ethoxy-tert-butyl-diphenylsilane
CID 134844184
2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-prop-2-enyloxolan-2-yl]ethoxy-tert-butyl-diphenylsilane
CID 134844185
[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methoxyoxolan-2-yl]methanol
CID 134844713
(4R)-6-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-one
CID 134847180
(7R)-9-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7-[2-(2-ethoxyethoxy)ethyl]-10-oxa-1,4-dithiaspiro[4.5]decane
CID 134847181
tert-butyl-[(2S)-2-[(2R,5S,6R)-5-methyl-6-phenylsulfanyloxan-2-yl]butoxy]-diphenylsilane
CID 134969240
[(1R)-1-[(1S,2S)-2-(benzenesulfonylmethyl)cyclopropyl]-5-[tert-butyl(dimethyl)silyl]oxypentoxy]-tert-butyl-diphenylsilane
CID 102002045

Frequently Asked Questions

What is the IUPAC name of 2-[(7R)-9-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10-oxa-1,4-dithiaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-diphenylsilane?
The IUPAC name of 2-[(7R)-9-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10-oxa-1,4-dithiaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-diphenylsilane (CID 134847182) is 2-[(7R)-9-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10-oxa-1,4-dithiaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-diphenylsilane.
What is the SMILES notation for 2-[(7R)-9-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10-oxa-1,4-dithiaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-diphenylsilane?
The canonical SMILES for 2-[(7R)-9-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10-oxa-1,4-dithiaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-diphenylsilane is C[C@H](CS(=O)(=O)c1ccccc1)C1C[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC2(O1)SCCS2.
What is the InChIKey of 2-[(7R)-9-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10-oxa-1,4-dithiaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-diphenylsilane?
The InChIKey is KSCIFOJGZCAVND-OZIXFKSASA-N. The full InChI is InChI=1S/C34H44O4S3Si/c1-27(26-41(35,36)29-14-8-5-9-15-29)32-24-28(25-34(38-32)39-22-23-40-34)20-21-37-42(33(2,3)4,30-16-10-6-11-17-30)31-18-12-7-13-19-31/h5-19,27-28,32H,20-26H2,1-4H3/t27-,28-,32?/m1/s1.
What are the key properties of 2-[(7R)-9-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10-oxa-1,4-dithiaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-diphenylsilane?
2-[(7R)-9-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10-oxa-1,4-dithiaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-diphenylsilane has a molecular weight of 641.01 g/mol, XLogP of 6.99, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7R)-9-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10-oxa-1,4-dithiaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 134847182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).