[(5R,6S,8R)-2-oxo-8-prop-1-en-2-yl-1-oxaspiro[4.5]decan-6-yl] 4-methylbenzenesulfonate

C19H24O5S — CID 10785003

IUPAC[(5R,6S,8R)-2-oxo-8-prop-1-en-2-yl-1-oxaspiro[4.5]decan-6-yl] 4-methylbenzenesulfonate
SMILESC=C(C)[C@@H]1CC[C@@]2(CCC(=O)O2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C19H24O5S/c1-13(2)15-8-10-19(11-9-18(20)23-19)17(12-15)24-25(21,22)16-6-4-14(3)5-7-16/h4-7,15,17H,1,8-12H2,2-3H3/t15-,17+,19-/m1/s1
InChIKeyKXEPDLXTTJDCBS-HHXXYDBFSA-N
MW364.46 g/mol
LogP3.52
Rot. Bonds4

About [(5R,6S,8R)-2-oxo-8-prop-1-en-2-yl-1-oxaspiro[4.5]decan-6-yl] 4-methylbenzenesulfonate

[(5R,6S,8R)-2-oxo-8-prop-1-en-2-yl-1-oxaspiro[4.5]decan-6-yl] 4-methylbenzenesulfonate (PubChem CID 10785003) has the molecular formula C19H24O5S and a molecular weight of 364.46 g/mol. Its IUPAC name is [(5R,6S,8R)-2-oxo-8-prop-1-en-2-yl-1-oxaspiro[4.5]decan-6-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(5R,6S,8R)-2-oxo-8-prop-1-en-2-yl-1-oxaspiro[4.5]decan-6-yl] 4-methylbenzenesulfonate
PubChem CID10785003
Molecular FormulaC19H24O5S
Molecular Weight364.46 g/mol
Exact Mass364.13
IUPAC Name[(5R,6S,8R)-2-oxo-8-prop-1-en-2-yl-1-oxaspiro[4.5]decan-6-yl] 4-methylbenzenesulfonate
SMILESC=C(C)[C@@H]1CC[C@@]2(CCC(=O)O2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C19H24O5S/c1-13(2)15-8-10-19(11-9-18(20)23-19)17(12-15)24-25(21,22)16-6-4-14(3)5-7-16/h4-7,15,17H,1,8-12H2,2-3H3/t15-,17+,19-/m1/s1
InChIKeyKXEPDLXTTJDCBS-HHXXYDBFSA-N
XLogP3.52
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5R,6S,8R)-2-oxo-8-prop-1-en-2-yl-1-oxaspiro[4.5]decan-6-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(5R,6S,8R)-2-oxo-8-prop-1-en-2-yl-1-oxaspiro[4.5]decan-6-yl] 4-methylbenzenesulfonate (CID 10785003) is [(5R,6S,8R)-2-oxo-8-prop-1-en-2-yl-1-oxaspiro[4.5]decan-6-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(5R,6S,8R)-2-oxo-8-prop-1-en-2-yl-1-oxaspiro[4.5]decan-6-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(5R,6S,8R)-2-oxo-8-prop-1-en-2-yl-1-oxaspiro[4.5]decan-6-yl] 4-methylbenzenesulfonate is C=C(C)[C@@H]1CC[C@@]2(CCC(=O)O2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of [(5R,6S,8R)-2-oxo-8-prop-1-en-2-yl-1-oxaspiro[4.5]decan-6-yl] 4-methylbenzenesulfonate?
The InChIKey is KXEPDLXTTJDCBS-HHXXYDBFSA-N. The full InChI is InChI=1S/C19H24O5S/c1-13(2)15-8-10-19(11-9-18(20)23-19)17(12-15)24-25(21,22)16-6-4-14(3)5-7-16/h4-7,15,17H,1,8-12H2,2-3H3/t15-,17+,19-/m1/s1.
What are the key properties of [(5R,6S,8R)-2-oxo-8-prop-1-en-2-yl-1-oxaspiro[4.5]decan-6-yl] 4-methylbenzenesulfonate?
[(5R,6S,8R)-2-oxo-8-prop-1-en-2-yl-1-oxaspiro[4.5]decan-6-yl] 4-methylbenzenesulfonate has a molecular weight of 364.46 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6S,8R)-2-oxo-8-prop-1-en-2-yl-1-oxaspiro[4.5]decan-6-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10785003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).