2-(8,8,10-trimethyl-1,4,9-trioxaspiro[4.5]dec-6-en-10-yl)ethyl 4-methylbenzenesulfonate

C19H26O6S — CID 11132736

IUPAC2-(8,8,10-trimethyl-1,4,9-trioxaspiro[4.5]dec-6-en-10-yl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC2(C)OC(C)(C)C=CC23OCCO3)cc1
InChIInChI=1S/C19H26O6S/c1-15-5-7-16(8-6-15)26(20,21)24-12-11-18(4)19(22-13-14-23-19)10-9-17(2,3)25-18/h5-10H,11-14H2,1-4H3
InChIKeyNESKVWUYCYVRTD-UHFFFAOYSA-N
MW382.48 g/mol
LogP2.96
Rot. Bonds5

About 2-(8,8,10-trimethyl-1,4,9-trioxaspiro[4.5]dec-6-en-10-yl)ethyl 4-methylbenzenesulfonate

2-(8,8,10-trimethyl-1,4,9-trioxaspiro[4.5]dec-6-en-10-yl)ethyl 4-methylbenzenesulfonate (PubChem CID 11132736) has the molecular formula C19H26O6S and a molecular weight of 382.48 g/mol. Its IUPAC name is 2-(8,8,10-trimethyl-1,4,9-trioxaspiro[4.5]dec-6-en-10-yl)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(8,8,10-trimethyl-1,4,9-trioxaspiro[4.5]dec-6-en-10-yl)ethyl 4-methylbenzenesulfonate
PubChem CID11132736
Molecular FormulaC19H26O6S
Molecular Weight382.48 g/mol
Exact Mass382.15
IUPAC Name2-(8,8,10-trimethyl-1,4,9-trioxaspiro[4.5]dec-6-en-10-yl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC2(C)OC(C)(C)C=CC23OCCO3)cc1
InChIInChI=1S/C19H26O6S/c1-15-5-7-16(8-6-15)26(20,21)24-12-11-18(4)19(22-13-14-23-19)10-9-17(2,3)25-18/h5-10H,11-14H2,1-4H3
InChIKeyNESKVWUYCYVRTD-UHFFFAOYSA-N
XLogP2.96
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(8,8,10-trimethyl-1,4,9-trioxaspiro[4.5]dec-6-en-10-yl)ethyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate
CID 13343712
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
(2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate
CID 14237194
[(2R)-2-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10900803
(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate
CID 14893699
4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butyl 4-methylbenzenesulfonate
CID 12770866
2-(3-methyl-2H-1,4-benzodioxin-3-yl)ethyl 4-methylbenzenesulfonate
CID 14822828
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
2-[(2R)-oxetan-2-yl]ethyl 4-methylbenzenesulfonate
CID 86732633
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 2723760

Frequently Asked Questions

What is the IUPAC name of 2-(8,8,10-trimethyl-1,4,9-trioxaspiro[4.5]dec-6-en-10-yl)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(8,8,10-trimethyl-1,4,9-trioxaspiro[4.5]dec-6-en-10-yl)ethyl 4-methylbenzenesulfonate (CID 11132736) is 2-(8,8,10-trimethyl-1,4,9-trioxaspiro[4.5]dec-6-en-10-yl)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(8,8,10-trimethyl-1,4,9-trioxaspiro[4.5]dec-6-en-10-yl)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(8,8,10-trimethyl-1,4,9-trioxaspiro[4.5]dec-6-en-10-yl)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC2(C)OC(C)(C)C=CC23OCCO3)cc1.
What is the InChIKey of 2-(8,8,10-trimethyl-1,4,9-trioxaspiro[4.5]dec-6-en-10-yl)ethyl 4-methylbenzenesulfonate?
The InChIKey is NESKVWUYCYVRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O6S/c1-15-5-7-16(8-6-15)26(20,21)24-12-11-18(4)19(22-13-14-23-19)10-9-17(2,3)25-18/h5-10H,11-14H2,1-4H3.
What are the key properties of 2-(8,8,10-trimethyl-1,4,9-trioxaspiro[4.5]dec-6-en-10-yl)ethyl 4-methylbenzenesulfonate?
2-(8,8,10-trimethyl-1,4,9-trioxaspiro[4.5]dec-6-en-10-yl)ethyl 4-methylbenzenesulfonate has a molecular weight of 382.48 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8,8,10-trimethyl-1,4,9-trioxaspiro[4.5]dec-6-en-10-yl)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11132736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).