(3R,4R,5S,6R)-3,4,8,9-tetramethyl-6-oxo-2-oxa-6λ4-thiaspiro[4.5]dec-8-en-1-one

C12H18O3S — CID 155811811

IUPAC(3R,4R,5S,6R)-3,4,8,9-tetramethyl-6-oxo-2-oxa-6λ4-thiaspiro[4.5]dec-8-en-1-one
SMILESCC1=C(C)C[C@]2(C(=O)O[C@H](C)[C@H]2C)[S@](=O)C1
InChIInChI=1S/C12H18O3S/c1-7-5-12(16(14)6-8(7)2)9(3)10(4)15-11(12)13/h9-10H,5-6H2,1-4H3/t9-,10-,12+,16-/m1/s1
InChIKeyVOCLTDPJMIQCDJ-CDGODJOISA-N
MW242.34 g/mol
LogP1.80
Rot. Bonds

About (3R,4R,5S,6R)-3,4,8,9-tetramethyl-6-oxo-2-oxa-6λ4-thiaspiro[4.5]dec-8-en-1-one

(3R,4R,5S,6R)-3,4,8,9-tetramethyl-6-oxo-2-oxa-6λ4-thiaspiro[4.5]dec-8-en-1-one (PubChem CID 155811811) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is (3R,4R,5S,6R)-3,4,8,9-tetramethyl-6-oxo-2-oxa-6λ4-thiaspiro[4.5]dec-8-en-1-one.

Molecular Properties

Compound Name(3R,4R,5S,6R)-3,4,8,9-tetramethyl-6-oxo-2-oxa-6λ4-thiaspiro[4.5]dec-8-en-1-one
PubChem CID155811811
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Name(3R,4R,5S,6R)-3,4,8,9-tetramethyl-6-oxo-2-oxa-6λ4-thiaspiro[4.5]dec-8-en-1-one
SMILESCC1=C(C)C[C@]2(C(=O)O[C@H](C)[C@H]2C)[S@](=O)C1
InChIInChI=1S/C12H18O3S/c1-7-5-12(16(14)6-8(7)2)9(3)10(4)15-11(12)13/h9-10H,5-6H2,1-4H3/t9-,10-,12+,16-/m1/s1
InChIKeyVOCLTDPJMIQCDJ-CDGODJOISA-N
XLogP1.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6R)-3,4,8,9-tetramethyl-6-oxo-2-oxa-6λ4-thiaspiro[4.5]dec-8-en-1-one?
The IUPAC name of (3R,4R,5S,6R)-3,4,8,9-tetramethyl-6-oxo-2-oxa-6λ4-thiaspiro[4.5]dec-8-en-1-one (CID 155811811) is (3R,4R,5S,6R)-3,4,8,9-tetramethyl-6-oxo-2-oxa-6λ4-thiaspiro[4.5]dec-8-en-1-one.
What is the SMILES notation for (3R,4R,5S,6R)-3,4,8,9-tetramethyl-6-oxo-2-oxa-6λ4-thiaspiro[4.5]dec-8-en-1-one?
The canonical SMILES for (3R,4R,5S,6R)-3,4,8,9-tetramethyl-6-oxo-2-oxa-6λ4-thiaspiro[4.5]dec-8-en-1-one is CC1=C(C)C[C@]2(C(=O)O[C@H](C)[C@H]2C)[S@](=O)C1.
What is the InChIKey of (3R,4R,5S,6R)-3,4,8,9-tetramethyl-6-oxo-2-oxa-6λ4-thiaspiro[4.5]dec-8-en-1-one?
The InChIKey is VOCLTDPJMIQCDJ-CDGODJOISA-N. The full InChI is InChI=1S/C12H18O3S/c1-7-5-12(16(14)6-8(7)2)9(3)10(4)15-11(12)13/h9-10H,5-6H2,1-4H3/t9-,10-,12+,16-/m1/s1.
What are the key properties of (3R,4R,5S,6R)-3,4,8,9-tetramethyl-6-oxo-2-oxa-6λ4-thiaspiro[4.5]dec-8-en-1-one?
(3R,4R,5S,6R)-3,4,8,9-tetramethyl-6-oxo-2-oxa-6λ4-thiaspiro[4.5]dec-8-en-1-one has a molecular weight of 242.34 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6R)-3,4,8,9-tetramethyl-6-oxo-2-oxa-6λ4-thiaspiro[4.5]dec-8-en-1-one is sourced from PubChem (CID 155811811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).