3-(6-methyl-1,4,8,11-tetraoxadispiro[4.1.47.35]tetradecan-6-yl)propyl 4-methylbenzenesulfonate

C21H30O7S — CID 134834515

IUPAC3-(6-methyl-1,4,8,11-tetraoxadispiro[4.1.47.35]tetradecan-6-yl)propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCC2(C)C3(CCCC24OCCO4)OCCO3)cc1
InChIInChI=1S/C21H30O7S/c1-17-5-7-18(8-6-17)29(22,23)28-12-4-9-19(2)20(24-13-14-25-20)10-3-11-21(19)26-15-16-27-21/h5-8H,3-4,9-16H2,1-2H3
InChIKeyKNIDJDWIMFQVOL-UHFFFAOYSA-N
MW426.53 g/mol
LogP3.16
Rot. Bonds6

About 3-(6-methyl-1,4,8,11-tetraoxadispiro[4.1.47.35]tetradecan-6-yl)propyl 4-methylbenzenesulfonate

3-(6-methyl-1,4,8,11-tetraoxadispiro[4.1.47.35]tetradecan-6-yl)propyl 4-methylbenzenesulfonate (PubChem CID 134834515) has the molecular formula C21H30O7S and a molecular weight of 426.53 g/mol. Its IUPAC name is 3-(6-methyl-1,4,8,11-tetraoxadispiro[4.1.47.35]tetradecan-6-yl)propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-(6-methyl-1,4,8,11-tetraoxadispiro[4.1.47.35]tetradecan-6-yl)propyl 4-methylbenzenesulfonate
PubChem CID134834515
Molecular FormulaC21H30O7S
Molecular Weight426.53 g/mol
Exact Mass426.17
IUPAC Name3-(6-methyl-1,4,8,11-tetraoxadispiro[4.1.47.35]tetradecan-6-yl)propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCC2(C)C3(CCCC24OCCO4)OCCO3)cc1
InChIInChI=1S/C21H30O7S/c1-17-5-7-18(8-6-17)29(22,23)28-12-4-9-19(2)20(24-13-14-25-20)10-3-11-21(19)26-15-16-27-21/h5-8H,3-4,9-16H2,1-2H3
InChIKeyKNIDJDWIMFQVOL-UHFFFAOYSA-N
XLogP3.16
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 53.16
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[4.1.47.35]tetradecan-6-yl)propyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,6-Anhydro-3,4-O-isopropylidene-2-tosyl-B-D-galactopyranose
CID 22216897
(4,4-Dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl) 4-methylbenzenesulfonate
CID 219715
[8-(Trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-yl]methyl 4-methylbenzenesulfonate
CID 167375301
(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
2,3:4,5-Di-O-isopropylidene-1-O-p-toluenesulfonyl-beta-D-fructopyranose
CID 56604982
1,2;3,4-Di-O-isopropylidene-6-O-tosyl-alpha-L-galactopyranose
CID 131709255
3-[(9S)-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]propyl 4-methylbenzenesulfonate
CID 134834196
3-[(6S)-6-methyl-1,4-dioxaspiro[4.5]decan-6-yl]propyl 4-methylbenzenesulfonate
CID 134834238
3-(6-Methyl-1,4,8,11-tetraoxadispiro[4.1.47.25]tridecan-6-yl)propyl 4-methylbenzenesulfonate
CID 134834413
[(3aS,4S,6aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate
CID 134864878

Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-1,4,8,11-tetraoxadispiro[4.1.47.35]tetradecan-6-yl)propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-(6-methyl-1,4,8,11-tetraoxadispiro[4.1.47.35]tetradecan-6-yl)propyl 4-methylbenzenesulfonate (CID 134834515) is 3-(6-methyl-1,4,8,11-tetraoxadispiro[4.1.47.35]tetradecan-6-yl)propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-(6-methyl-1,4,8,11-tetraoxadispiro[4.1.47.35]tetradecan-6-yl)propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-(6-methyl-1,4,8,11-tetraoxadispiro[4.1.47.35]tetradecan-6-yl)propyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCC2(C)C3(CCCC24OCCO4)OCCO3)cc1.
What is the InChIKey of 3-(6-methyl-1,4,8,11-tetraoxadispiro[4.1.47.35]tetradecan-6-yl)propyl 4-methylbenzenesulfonate?
The InChIKey is KNIDJDWIMFQVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O7S/c1-17-5-7-18(8-6-17)29(22,23)28-12-4-9-19(2)20(24-13-14-25-20)10-3-11-21(19)26-15-16-27-21/h5-8H,3-4,9-16H2,1-2H3.
What are the key properties of 3-(6-methyl-1,4,8,11-tetraoxadispiro[4.1.47.35]tetradecan-6-yl)propyl 4-methylbenzenesulfonate?
3-(6-methyl-1,4,8,11-tetraoxadispiro[4.1.47.35]tetradecan-6-yl)propyl 4-methylbenzenesulfonate has a molecular weight of 426.53 g/mol, XLogP of 3.16, 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[4.1.47.35]tetradecan-6-yl)propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 134834515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).