[(1'R,5'R,7'S)-5'-ethylspiro[1,3-dithiolane-2,2'-6,8-dioxabicyclo[3.2.1]octane]-7'-yl]methyl 4-methylbenzenesulfonate

C18H24O5S3 — CID 10905817

IUPAC[(1'R,5'R,7'S)-5'-ethylspiro[1,3-dithiolane-2,2'-6,8-dioxabicyclo[3.2.1]octane]-7'-yl]methyl 4-methylbenzenesulfonate
SMILESCC[C@]12CCC3(SCCS3)[C@H](O1)[C@H](COS(=O)(=O)c1ccc(C)cc1)O2
InChIInChI=1S/C18H24O5S3/c1-3-17-8-9-18(24-10-11-25-18)16(23-17)15(22-17)12-21-26(19,20)14-6-4-13(2)5-7-14/h4-7,15-16H,3,8-12H2,1-2H3/t15-,16+,17+/m0/s1
InChIKeyOXXDIRKYTWHUCT-GVDBMIGSSA-N
MW416.59 g/mol
LogP3.56
Rot. Bonds5

About [(1'R,5'R,7'S)-5'-ethylspiro[1,3-dithiolane-2,2'-6,8-dioxabicyclo[3.2.1]octane]-7'-yl]methyl 4-methylbenzenesulfonate

[(1'R,5'R,7'S)-5'-ethylspiro[1,3-dithiolane-2,2'-6,8-dioxabicyclo[3.2.1]octane]-7'-yl]methyl 4-methylbenzenesulfonate (PubChem CID 10905817) has the molecular formula C18H24O5S3 and a molecular weight of 416.59 g/mol. Its IUPAC name is [(1'R,5'R,7'S)-5'-ethylspiro[1,3-dithiolane-2,2'-6,8-dioxabicyclo[3.2.1]octane]-7'-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1'R,5'R,7'S)-5'-ethylspiro[1,3-dithiolane-2,2'-6,8-dioxabicyclo[3.2.1]octane]-7'-yl]methyl 4-methylbenzenesulfonate
PubChem CID10905817
Molecular FormulaC18H24O5S3
Molecular Weight416.59 g/mol
Exact Mass416.08
IUPAC Name[(1'R,5'R,7'S)-5'-ethylspiro[1,3-dithiolane-2,2'-6,8-dioxabicyclo[3.2.1]octane]-7'-yl]methyl 4-methylbenzenesulfonate
SMILESCC[C@]12CCC3(SCCS3)[C@H](O1)[C@H](COS(=O)(=O)c1ccc(C)cc1)O2
InChIInChI=1S/C18H24O5S3/c1-3-17-8-9-18(24-10-11-25-18)16(23-17)15(22-17)12-21-26(19,20)14-6-4-13(2)5-7-14/h4-7,15-16H,3,8-12H2,1-2H3/t15-,16+,17+/m0/s1
InChIKeyOXXDIRKYTWHUCT-GVDBMIGSSA-N
XLogP3.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1'R,5'R,7'S)-5'-ethylspiro[1,3-dithiolane-2,2'-6,8-dioxabicyclo[3.2.1]octane]-7'-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

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CID 56604982
(1R)-1-[(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-ol
CID 134870729
(5S,6S)-5-(4-methylphenyl)sulfonyl-1,7-dioxaspiro[5.5]undecane
CID 134936612
[2,2-Dimethyl-5-(2-oxo-1,3-oxathiolan-5-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 302232
(4-Methyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl) 4-methylbenzenesulfonate
CID 313005
2,2-Dimethyl-4-[(4-methylphenyl)sulfonylmethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
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CID 563993

Frequently Asked Questions

What is the IUPAC name of [(1'R,5'R,7'S)-5'-ethylspiro[1,3-dithiolane-2,2'-6,8-dioxabicyclo[3.2.1]octane]-7'-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1'R,5'R,7'S)-5'-ethylspiro[1,3-dithiolane-2,2'-6,8-dioxabicyclo[3.2.1]octane]-7'-yl]methyl 4-methylbenzenesulfonate (CID 10905817) is [(1'R,5'R,7'S)-5'-ethylspiro[1,3-dithiolane-2,2'-6,8-dioxabicyclo[3.2.1]octane]-7'-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1'R,5'R,7'S)-5'-ethylspiro[1,3-dithiolane-2,2'-6,8-dioxabicyclo[3.2.1]octane]-7'-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1'R,5'R,7'S)-5'-ethylspiro[1,3-dithiolane-2,2'-6,8-dioxabicyclo[3.2.1]octane]-7'-yl]methyl 4-methylbenzenesulfonate is CC[C@]12CCC3(SCCS3)[C@H](O1)[C@H](COS(=O)(=O)c1ccc(C)cc1)O2.
What is the InChIKey of [(1'R,5'R,7'S)-5'-ethylspiro[1,3-dithiolane-2,2'-6,8-dioxabicyclo[3.2.1]octane]-7'-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is OXXDIRKYTWHUCT-GVDBMIGSSA-N. The full InChI is InChI=1S/C18H24O5S3/c1-3-17-8-9-18(24-10-11-25-18)16(23-17)15(22-17)12-21-26(19,20)14-6-4-13(2)5-7-14/h4-7,15-16H,3,8-12H2,1-2H3/t15-,16+,17+/m0/s1.
What are the key properties of [(1'R,5'R,7'S)-5'-ethylspiro[1,3-dithiolane-2,2'-6,8-dioxabicyclo[3.2.1]octane]-7'-yl]methyl 4-methylbenzenesulfonate?
[(1'R,5'R,7'S)-5'-ethylspiro[1,3-dithiolane-2,2'-6,8-dioxabicyclo[3.2.1]octane]-7'-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 416.59 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'R,5'R,7'S)-5'-ethylspiro[1,3-dithiolane-2,2'-6,8-dioxabicyclo[3.2.1]octane]-7'-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10905817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).