(2R,4R)-2-tert-butyl-4-[(1E,3E)-hexa-1,3-dienyl]-4-methyl-1,3-oxathiolan-5-one

C14H22O2S — CID 11357263

IUPAC(2R,4R)-2-tert-butyl-4-[(1E,3E)-hexa-1,3-dienyl]-4-methyl-1,3-oxathiolan-5-one
SMILESCC/C=C/C=C/[C@@]1(C)S[C@H](C(C)(C)C)OC1=O
InChIInChI=1S/C14H22O2S/c1-6-7-8-9-10-14(5)11(15)16-12(17-14)13(2,3)4/h7-10,12H,6H2,1-5H3/b8-7+,10-9+/t12-,14-/m1/s1
InChIKeyCCWIHHSGNAQKQR-FJADVZLUSA-N
MW254.39 g/mol
LogP3.93
Rot. Bonds3

About (2R,4R)-2-tert-butyl-4-[(1E,3E)-hexa-1,3-dienyl]-4-methyl-1,3-oxathiolan-5-one

(2R,4R)-2-tert-butyl-4-[(1E,3E)-hexa-1,3-dienyl]-4-methyl-1,3-oxathiolan-5-one (PubChem CID 11357263) has the molecular formula C14H22O2S and a molecular weight of 254.39 g/mol. Its IUPAC name is (2R,4R)-2-tert-butyl-4-[(1E,3E)-hexa-1,3-dienyl]-4-methyl-1,3-oxathiolan-5-one.

Molecular Properties

Compound Name(2R,4R)-2-tert-butyl-4-[(1E,3E)-hexa-1,3-dienyl]-4-methyl-1,3-oxathiolan-5-one
PubChem CID11357263
Molecular FormulaC14H22O2S
Molecular Weight254.39 g/mol
Exact Mass254.13
IUPAC Name(2R,4R)-2-tert-butyl-4-[(1E,3E)-hexa-1,3-dienyl]-4-methyl-1,3-oxathiolan-5-one
SMILESCC/C=C/C=C/[C@@]1(C)S[C@H](C(C)(C)C)OC1=O
InChIInChI=1S/C14H22O2S/c1-6-7-8-9-10-14(5)11(15)16-12(17-14)13(2,3)4/h7-10,12H,6H2,1-5H3/b8-7+,10-9+/t12-,14-/m1/s1
InChIKeyCCWIHHSGNAQKQR-FJADVZLUSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.39
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-tert-butyl-4-[(1E,3E)-hexa-1,3-dienyl]-4-methyl-1,3-oxathiolan-5-one?
The IUPAC name of (2R,4R)-2-tert-butyl-4-[(1E,3E)-hexa-1,3-dienyl]-4-methyl-1,3-oxathiolan-5-one (CID 11357263) is (2R,4R)-2-tert-butyl-4-[(1E,3E)-hexa-1,3-dienyl]-4-methyl-1,3-oxathiolan-5-one.
What is the SMILES notation for (2R,4R)-2-tert-butyl-4-[(1E,3E)-hexa-1,3-dienyl]-4-methyl-1,3-oxathiolan-5-one?
The canonical SMILES for (2R,4R)-2-tert-butyl-4-[(1E,3E)-hexa-1,3-dienyl]-4-methyl-1,3-oxathiolan-5-one is CC/C=C/C=C/[C@@]1(C)S[C@H](C(C)(C)C)OC1=O.
What is the InChIKey of (2R,4R)-2-tert-butyl-4-[(1E,3E)-hexa-1,3-dienyl]-4-methyl-1,3-oxathiolan-5-one?
The InChIKey is CCWIHHSGNAQKQR-FJADVZLUSA-N. The full InChI is InChI=1S/C14H22O2S/c1-6-7-8-9-10-14(5)11(15)16-12(17-14)13(2,3)4/h7-10,12H,6H2,1-5H3/b8-7+,10-9+/t12-,14-/m1/s1.
What are the key properties of (2R,4R)-2-tert-butyl-4-[(1E,3E)-hexa-1,3-dienyl]-4-methyl-1,3-oxathiolan-5-one?
(2R,4R)-2-tert-butyl-4-[(1E,3E)-hexa-1,3-dienyl]-4-methyl-1,3-oxathiolan-5-one has a molecular weight of 254.39 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-tert-butyl-4-[(1E,3E)-hexa-1,3-dienyl]-4-methyl-1,3-oxathiolan-5-one is sourced from PubChem (CID 11357263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).