(7R)-9-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7-[2-(2-ethoxyethoxy)ethyl]-10-oxa-1,4-dithiaspiro[4.5]decane

C22H34O5S3 — CID 134847181

IUPAC(7R)-9-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7-[2-(2-ethoxyethoxy)ethyl]-10-oxa-1,4-dithiaspiro[4.5]decane
SMILESCCOCCOCC[C@@H]1CC([C@H](C)CS(=O)(=O)c2ccccc2)OC2(C1)SCCS2
InChIInChI=1S/C22H34O5S3/c1-3-25-11-12-26-10-9-19-15-21(27-22(16-19)28-13-14-29-22)18(2)17-30(23,24)20-7-5-4-6-8-20/h4-8,18-19,21H,3,9-17H2,1-2H3/t18-,19-,21?/m1/s1
InChIKeyJGAJRPKYNZWQRJ-AQFHOAJTSA-N
MW474.71 g/mol
LogP4.47
Rot. Bonds11

About (7R)-9-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7-[2-(2-ethoxyethoxy)ethyl]-10-oxa-1,4-dithiaspiro[4.5]decane

(7R)-9-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7-[2-(2-ethoxyethoxy)ethyl]-10-oxa-1,4-dithiaspiro[4.5]decane (PubChem CID 134847181) has the molecular formula C22H34O5S3 and a molecular weight of 474.71 g/mol. Its IUPAC name is (7R)-9-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7-[2-(2-ethoxyethoxy)ethyl]-10-oxa-1,4-dithiaspiro[4.5]decane.

Molecular Properties

Compound Name(7R)-9-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7-[2-(2-ethoxyethoxy)ethyl]-10-oxa-1,4-dithiaspiro[4.5]decane
PubChem CID134847181
Molecular FormulaC22H34O5S3
Molecular Weight474.71 g/mol
Exact Mass474.16
IUPAC Name(7R)-9-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7-[2-(2-ethoxyethoxy)ethyl]-10-oxa-1,4-dithiaspiro[4.5]decane
SMILESCCOCCOCC[C@@H]1CC([C@H](C)CS(=O)(=O)c2ccccc2)OC2(C1)SCCS2
InChIInChI=1S/C22H34O5S3/c1-3-25-11-12-26-10-9-19-15-21(27-22(16-19)28-13-14-29-22)18(2)17-30(23,24)20-7-5-4-6-8-20/h4-8,18-19,21H,3,9-17H2,1-2H3/t18-,19-,21?/m1/s1
InChIKeyJGAJRPKYNZWQRJ-AQFHOAJTSA-N
XLogP4.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.71
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-6-(benzenesulfonyl)-2,3-dimethyloxane
CID 14446823
[(2S)-1-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane
CID 58991065
(4S,6S)-2-(benzenesulfonyl)-4,6-dimethyloxane
CID 10753455
(2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecane
CID 10939278
(2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-8-[(3S)-3-(2-methyl-1,3-dithian-2-yl)butyl]-1,7-dioxaspiro[5.5]undecane
CID 10951812
(2R,3S)-6-(benzenesulfonyl)-2-[(2S)-butan-2-yl]-3-methyloxane
CID 14608964
[(1R)-1-[(2S,5R)-5-[(2S)-5-(benzenesulfonyl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]ethoxy]-tert-butyl-dimethylsilane
CID 52920662
(2R,6R)-4,4-bis(benzenesulfonyl)-2-ethenyl-6-[(2S)-2-methyloxolan-2-yl]oxane
CID 101488448
[(2R,3R,4S,5R)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methanol
CID 134844362
[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methanol
CID 134844363
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
(2S,8S)-3-(benzenesulfonyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-[(5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-5-ol
CID 134878901

Frequently Asked Questions

What is the IUPAC name of (7R)-9-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7-[2-(2-ethoxyethoxy)ethyl]-10-oxa-1,4-dithiaspiro[4.5]decane?
The IUPAC name of (7R)-9-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7-[2-(2-ethoxyethoxy)ethyl]-10-oxa-1,4-dithiaspiro[4.5]decane (CID 134847181) is (7R)-9-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7-[2-(2-ethoxyethoxy)ethyl]-10-oxa-1,4-dithiaspiro[4.5]decane.
What is the SMILES notation for (7R)-9-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7-[2-(2-ethoxyethoxy)ethyl]-10-oxa-1,4-dithiaspiro[4.5]decane?
The canonical SMILES for (7R)-9-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7-[2-(2-ethoxyethoxy)ethyl]-10-oxa-1,4-dithiaspiro[4.5]decane is CCOCCOCC[C@@H]1CC([C@H](C)CS(=O)(=O)c2ccccc2)OC2(C1)SCCS2.
What is the InChIKey of (7R)-9-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7-[2-(2-ethoxyethoxy)ethyl]-10-oxa-1,4-dithiaspiro[4.5]decane?
The InChIKey is JGAJRPKYNZWQRJ-AQFHOAJTSA-N. The full InChI is InChI=1S/C22H34O5S3/c1-3-25-11-12-26-10-9-19-15-21(27-22(16-19)28-13-14-29-22)18(2)17-30(23,24)20-7-5-4-6-8-20/h4-8,18-19,21H,3,9-17H2,1-2H3/t18-,19-,21?/m1/s1.
What are the key properties of (7R)-9-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7-[2-(2-ethoxyethoxy)ethyl]-10-oxa-1,4-dithiaspiro[4.5]decane?
(7R)-9-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7-[2-(2-ethoxyethoxy)ethyl]-10-oxa-1,4-dithiaspiro[4.5]decane has a molecular weight of 474.71 g/mol, XLogP of 4.47, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-9-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7-[2-(2-ethoxyethoxy)ethyl]-10-oxa-1,4-dithiaspiro[4.5]decane is sourced from PubChem (CID 134847181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).