3-(6-methyl-1,4,8,11-tetraoxadispiro[4.1.47.25]tridecan-6-yl)propyl 4-methylbenzenesulfonate

C20H28O7S — CID 134834413

IUPAC3-(6-methyl-1,4,8,11-tetraoxadispiro[4.1.47.25]tridecan-6-yl)propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCC2(C)C3(CCC24OCCO4)OCCO3)cc1
InChIInChI=1S/C20H28O7S/c1-16-4-6-17(7-5-16)28(21,22)27-11-3-8-18(2)19(23-12-13-24-19)9-10-20(18)25-14-15-26-20/h4-7H,3,8-15H2,1-2H3
InChIKeyFUHPKCDTMXFUHU-UHFFFAOYSA-N
MW412.50 g/mol
LogP2.77
Rot. Bonds6

About 3-(6-methyl-1,4,8,11-tetraoxadispiro[4.1.47.25]tridecan-6-yl)propyl 4-methylbenzenesulfonate

3-(6-methyl-1,4,8,11-tetraoxadispiro[4.1.47.25]tridecan-6-yl)propyl 4-methylbenzenesulfonate (PubChem CID 134834413) has the molecular formula C20H28O7S and a molecular weight of 412.50 g/mol. Its IUPAC name is 3-(6-methyl-1,4,8,11-tetraoxadispiro[4.1.47.25]tridecan-6-yl)propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-(6-methyl-1,4,8,11-tetraoxadispiro[4.1.47.25]tridecan-6-yl)propyl 4-methylbenzenesulfonate
PubChem CID134834413
Molecular FormulaC20H28O7S
Molecular Weight412.50 g/mol
Exact Mass412.16
IUPAC Name3-(6-methyl-1,4,8,11-tetraoxadispiro[4.1.47.25]tridecan-6-yl)propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCC2(C)C3(CCC24OCCO4)OCCO3)cc1
InChIInChI=1S/C20H28O7S/c1-16-4-6-17(7-5-16)28(21,22)27-11-3-8-18(2)19(23-12-13-24-19)9-10-20(18)25-14-15-26-20/h4-7H,3,8-15H2,1-2H3
InChIKeyFUHPKCDTMXFUHU-UHFFFAOYSA-N
XLogP2.77
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(6-methyl-1,4,8,11-tetraoxadispiro[4.1.47.25]tridecan-6-yl)propyl 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 2,3-o-isopropylidene-5-o-tosyl-beta-D-ribofuranoside
CID 11013769
[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 26357
(4-Methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl 4-methylbenzenesulfonate
CID 236623
[5-[(2,2-Dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 72967150
1,2:5,6-Di-o-isopropylidene-3-o-tosyl-alpha-d-glucofuranose
CID 11058757
1,2:5,6-Di-O-isopropylidene-3-O-p-toluenesulfonyl-|A-D-allofuranose
CID 21829460
[(3aS,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 3246050
(4,4,11,11-Tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl 4-methylbenzenesulfonate
CID 272088
1,2:3,4-di-O-isopropylidene-6-O-p-tolylsulfonyl-alpha-D-galactose
CID 11729369
6-(2-Methyl-1,3-dioxolan-2-yl)hexyl 4-methylbenzenesulfonate
CID 10641064
[(2S)-2-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 15613120
[(1S)-1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 15613127

Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-1,4,8,11-tetraoxadispiro[4.1.47.25]tridecan-6-yl)propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-(6-methyl-1,4,8,11-tetraoxadispiro[4.1.47.25]tridecan-6-yl)propyl 4-methylbenzenesulfonate (CID 134834413) is 3-(6-methyl-1,4,8,11-tetraoxadispiro[4.1.47.25]tridecan-6-yl)propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-(6-methyl-1,4,8,11-tetraoxadispiro[4.1.47.25]tridecan-6-yl)propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-(6-methyl-1,4,8,11-tetraoxadispiro[4.1.47.25]tridecan-6-yl)propyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCC2(C)C3(CCC24OCCO4)OCCO3)cc1.
What is the InChIKey of 3-(6-methyl-1,4,8,11-tetraoxadispiro[4.1.47.25]tridecan-6-yl)propyl 4-methylbenzenesulfonate?
The InChIKey is FUHPKCDTMXFUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O7S/c1-16-4-6-17(7-5-16)28(21,22)27-11-3-8-18(2)19(23-12-13-24-19)9-10-20(18)25-14-15-26-20/h4-7H,3,8-15H2,1-2H3.
What are the key properties of 3-(6-methyl-1,4,8,11-tetraoxadispiro[4.1.47.25]tridecan-6-yl)propyl 4-methylbenzenesulfonate?
3-(6-methyl-1,4,8,11-tetraoxadispiro[4.1.47.25]tridecan-6-yl)propyl 4-methylbenzenesulfonate has a molecular weight of 412.50 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-1,4,8,11-tetraoxadispiro[4.1.47.25]tridecan-6-yl)propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 134834413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).