3-[(6S)-6-methyl-1,4-dioxaspiro[4.5]decan-6-yl]propyl 4-methylbenzenesulfonate

C19H28O5S — CID 134834238

IUPAC3-[(6S)-6-methyl-1,4-dioxaspiro[4.5]decan-6-yl]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC[C@]2(C)CCCCC23OCCO3)cc1
InChIInChI=1S/C19H28O5S/c1-16-6-8-17(9-7-16)25(20,21)24-13-5-11-18(2)10-3-4-12-19(18)22-14-15-23-19/h6-9H,3-5,10-15H2,1-2H3/t18-/m0/s1
InChIKeyCBFFPYAKJWQKHS-SFHVURJKSA-N
MW368.50 g/mol
LogP3.80
Rot. Bonds6

About 3-[(6S)-6-methyl-1,4-dioxaspiro[4.5]decan-6-yl]propyl 4-methylbenzenesulfonate

3-[(6S)-6-methyl-1,4-dioxaspiro[4.5]decan-6-yl]propyl 4-methylbenzenesulfonate (PubChem CID 134834238) has the molecular formula C19H28O5S and a molecular weight of 368.50 g/mol. Its IUPAC name is 3-[(6S)-6-methyl-1,4-dioxaspiro[4.5]decan-6-yl]propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-[(6S)-6-methyl-1,4-dioxaspiro[4.5]decan-6-yl]propyl 4-methylbenzenesulfonate
PubChem CID134834238
Molecular FormulaC19H28O5S
Molecular Weight368.50 g/mol
Exact Mass368.17
IUPAC Name3-[(6S)-6-methyl-1,4-dioxaspiro[4.5]decan-6-yl]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC[C@]2(C)CCCCC23OCCO3)cc1
InChIInChI=1S/C19H28O5S/c1-16-6-8-17(9-7-16)25(20,21)24-13-5-11-18(2)10-3-4-12-19(18)22-14-15-23-19/h6-9H,3-5,10-15H2,1-2H3/t18-/m0/s1
InChIKeyCBFFPYAKJWQKHS-SFHVURJKSA-N
XLogP3.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(6S)-6-methyl-1,4-dioxaspiro[4.5]decan-6-yl]propyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

(Tetrahydrofuran-2,5-diyl)bis(methylene) bis(4-methylbenzenesulfonate)
CID 259634
((2R,5S)-5-(((4-methylbenzenesulfonyl)oxy)methyl)oxolan-2-yl)methyl 4-methylbenzene-1-sulfonate
CID 12948928
2-(2-(2-((tetrahydro-2H-pyran-2-yl)oxy)ethoxy)ethoxy)ethyl 4-methylbenzenesulfonate
CID 10500486
2-[(2R)-1-octadecoxy-3-(oxan-2-yloxy)propan-2-yl]oxyethyl 4-methylbenzenesulfonate
CID 58641131
[(2R)-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 90833798
[3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-fluorophenyl)propyl] 4-methylbenzenesulfonate
CID 90147589
4-[2-(Trifluoromethyl)-1,3-dioxolan-2-yl]butyl 4-methylbenzenesulfonate
CID 126582901
(8-Benzyl-1,4-dioxaspiro[4.5]decan-8-yl)methyl trifluoromethanesulfonate
CID 145770215
[8-(Trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-yl]methyl 4-methylbenzenesulfonate
CID 167375301
[(7R,8S)-7-fluoro-1,4-dioxaspiro[4.5]decan-8-yl] 4-methylbenzenesulfonate
CID 177909601
(7-Fluoro-1,4-dioxaspiro[4.5]decan-8-yl) 4-methylbenzenesulfonate
CID 178081168
1,4-Dioxaspiro[4.5]decan-8-ol, 8-(4-methylbenzenesulfonate)
CID 567489

Frequently Asked Questions

What is the IUPAC name of 3-[(6S)-6-methyl-1,4-dioxaspiro[4.5]decan-6-yl]propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-[(6S)-6-methyl-1,4-dioxaspiro[4.5]decan-6-yl]propyl 4-methylbenzenesulfonate (CID 134834238) is 3-[(6S)-6-methyl-1,4-dioxaspiro[4.5]decan-6-yl]propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-[(6S)-6-methyl-1,4-dioxaspiro[4.5]decan-6-yl]propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-[(6S)-6-methyl-1,4-dioxaspiro[4.5]decan-6-yl]propyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC[C@]2(C)CCCCC23OCCO3)cc1.
What is the InChIKey of 3-[(6S)-6-methyl-1,4-dioxaspiro[4.5]decan-6-yl]propyl 4-methylbenzenesulfonate?
The InChIKey is CBFFPYAKJWQKHS-SFHVURJKSA-N. The full InChI is InChI=1S/C19H28O5S/c1-16-6-8-17(9-7-16)25(20,21)24-13-5-11-18(2)10-3-4-12-19(18)22-14-15-23-19/h6-9H,3-5,10-15H2,1-2H3/t18-/m0/s1.
What are the key properties of 3-[(6S)-6-methyl-1,4-dioxaspiro[4.5]decan-6-yl]propyl 4-methylbenzenesulfonate?
3-[(6S)-6-methyl-1,4-dioxaspiro[4.5]decan-6-yl]propyl 4-methylbenzenesulfonate has a molecular weight of 368.50 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6S)-6-methyl-1,4-dioxaspiro[4.5]decan-6-yl]propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 134834238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).