[(8S)-6-oxo-7-oxaspiro[4.5]decan-8-yl]methyl 4-methylbenzenesulfonate

C17H22O5S — CID 132850186

IUPAC[(8S)-6-oxo-7-oxaspiro[4.5]decan-8-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CCC3(CCCC3)C(=O)O2)cc1
InChIInChI=1S/C17H22O5S/c1-13-4-6-15(7-5-13)23(19,20)21-12-14-8-11-17(16(18)22-14)9-2-3-10-17/h4-7,14H,2-3,8-12H2,1H3/t14-/m0/s1
InChIKeyURHGDRZIBSFPQZ-AWEZNQCLSA-N
MW338.42 g/mol
LogP2.97
Rot. Bonds4

About [(8S)-6-oxo-7-oxaspiro[4.5]decan-8-yl]methyl 4-methylbenzenesulfonate

[(8S)-6-oxo-7-oxaspiro[4.5]decan-8-yl]methyl 4-methylbenzenesulfonate (PubChem CID 132850186) has the molecular formula C17H22O5S and a molecular weight of 338.42 g/mol. Its IUPAC name is [(8S)-6-oxo-7-oxaspiro[4.5]decan-8-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(8S)-6-oxo-7-oxaspiro[4.5]decan-8-yl]methyl 4-methylbenzenesulfonate
PubChem CID132850186
Molecular FormulaC17H22O5S
Molecular Weight338.42 g/mol
Exact Mass338.12
IUPAC Name[(8S)-6-oxo-7-oxaspiro[4.5]decan-8-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CCC3(CCCC3)C(=O)O2)cc1
InChIInChI=1S/C17H22O5S/c1-13-4-6-15(7-5-13)23(19,20)21-12-14-8-11-17(16(18)22-14)9-2-3-10-17/h4-7,14H,2-3,8-12H2,1H3/t14-/m0/s1
InChIKeyURHGDRZIBSFPQZ-AWEZNQCLSA-N
XLogP2.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(8S)-6-oxo-7-oxaspiro[4.5]decan-8-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

(S)-(5-Oxotetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 2724793
(R)-(-)-Dihydro-5-(p-tolylsulfonyloxymethyl)-2(3H)-furanone
CID 7021461
Methyl 2-[(4-methylbenzenesulfonyl)oxy]-3-phenylpropanoate
CID 595528
Methyl 10-(4-methylphenyl)sulfonyloxydecanoate
CID 12573343
(5-Oxotetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 4609541
2-(4,4-Diethyl-5-oxotetrahydrofuran-2-yl)ethyl 4-methylbenzenesulfonate
CID 117630932
2-(1-Oxo-2-oxaspiro[4,4]nonan-3-yl)ethyl 4-methylbenzenesulfonate
CID 117631350
2-(4,4-Dimethyl-5-oxotetrahydrofuran-2-yl)ethyl 4-methylbenzenesulfonate
CID 117631430
2-(1-Oxo-2-oxaspiro[4.5]decan-3-yl)ethyl 4-methylbenzenesulfonate
CID 117631642
2-(5-Oxo-6-oxaspiro[3.4]octan-7-yl)ethyl 4-methylbenzenesulfonate
CID 117632552
3-(4,4-Diethyl-5-oxotetrahydrofuran-2-yl)propyl 4-methylbenzenesulfonate
CID 118947215
Oxiran-2-ylmethyl 2,2-dimethyl-4-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]hexanoate
CID 59964567

Frequently Asked Questions

What is the IUPAC name of [(8S)-6-oxo-7-oxaspiro[4.5]decan-8-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(8S)-6-oxo-7-oxaspiro[4.5]decan-8-yl]methyl 4-methylbenzenesulfonate (CID 132850186) is [(8S)-6-oxo-7-oxaspiro[4.5]decan-8-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(8S)-6-oxo-7-oxaspiro[4.5]decan-8-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(8S)-6-oxo-7-oxaspiro[4.5]decan-8-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2CCC3(CCCC3)C(=O)O2)cc1.
What is the InChIKey of [(8S)-6-oxo-7-oxaspiro[4.5]decan-8-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is URHGDRZIBSFPQZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22O5S/c1-13-4-6-15(7-5-13)23(19,20)21-12-14-8-11-17(16(18)22-14)9-2-3-10-17/h4-7,14H,2-3,8-12H2,1H3/t14-/m0/s1.
What are the key properties of [(8S)-6-oxo-7-oxaspiro[4.5]decan-8-yl]methyl 4-methylbenzenesulfonate?
[(8S)-6-oxo-7-oxaspiro[4.5]decan-8-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 338.42 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S)-6-oxo-7-oxaspiro[4.5]decan-8-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 132850186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).