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

C16H26O2S — CID 11300550

IUPAC(2R,4R)-2-tert-butyl-4-methyl-4-[(1E,3E)-octa-1,3-dienyl]-1,3-oxathiolan-5-one
SMILESCCCC/C=C/C=C/[C@@]1(C)S[C@H](C(C)(C)C)OC1=O
InChIInChI=1S/C16H26O2S/c1-6-7-8-9-10-11-12-16(5)13(17)18-14(19-16)15(2,3)4/h9-12,14H,6-8H2,1-5H3/b10-9+,12-11+/t14-,16-/m1/s1
InChIKeyUUZQVKATJQSOKD-TVFGITOISA-N
MW282.45 g/mol
LogP4.71
Rot. Bonds5

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

(2R,4R)-2-tert-butyl-4-methyl-4-[(1E,3E)-octa-1,3-dienyl]-1,3-oxathiolan-5-one (PubChem CID 11300550) has the molecular formula C16H26O2S and a molecular weight of 282.45 g/mol. Its IUPAC name is (2R,4R)-2-tert-butyl-4-methyl-4-[(1E,3E)-octa-1,3-dienyl]-1,3-oxathiolan-5-one.

Molecular Properties

Compound Name(2R,4R)-2-tert-butyl-4-methyl-4-[(1E,3E)-octa-1,3-dienyl]-1,3-oxathiolan-5-one
PubChem CID11300550
Molecular FormulaC16H26O2S
Molecular Weight282.45 g/mol
Exact Mass282.17
IUPAC Name(2R,4R)-2-tert-butyl-4-methyl-4-[(1E,3E)-octa-1,3-dienyl]-1,3-oxathiolan-5-one
SMILESCCCC/C=C/C=C/[C@@]1(C)S[C@H](C(C)(C)C)OC1=O
InChIInChI=1S/C16H26O2S/c1-6-7-8-9-10-11-12-16(5)13(17)18-14(19-16)15(2,3)4/h9-12,14H,6-8H2,1-5H3/b10-9+,12-11+/t14-,16-/m1/s1
InChIKeyUUZQVKATJQSOKD-TVFGITOISA-N
XLogP4.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methyl-4-[(1E,3E)-octa-1,3-dienyl]-1,3-oxathiolan-5-one?
The IUPAC name of (2R,4R)-2-tert-butyl-4-methyl-4-[(1E,3E)-octa-1,3-dienyl]-1,3-oxathiolan-5-one (CID 11300550) is (2R,4R)-2-tert-butyl-4-methyl-4-[(1E,3E)-octa-1,3-dienyl]-1,3-oxathiolan-5-one.
What is the SMILES notation for (2R,4R)-2-tert-butyl-4-methyl-4-[(1E,3E)-octa-1,3-dienyl]-1,3-oxathiolan-5-one?
The canonical SMILES for (2R,4R)-2-tert-butyl-4-methyl-4-[(1E,3E)-octa-1,3-dienyl]-1,3-oxathiolan-5-one is CCCC/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-methyl-4-[(1E,3E)-octa-1,3-dienyl]-1,3-oxathiolan-5-one?
The InChIKey is UUZQVKATJQSOKD-TVFGITOISA-N. The full InChI is InChI=1S/C16H26O2S/c1-6-7-8-9-10-11-12-16(5)13(17)18-14(19-16)15(2,3)4/h9-12,14H,6-8H2,1-5H3/b10-9+,12-11+/t14-,16-/m1/s1.
What are the key properties of (2R,4R)-2-tert-butyl-4-methyl-4-[(1E,3E)-octa-1,3-dienyl]-1,3-oxathiolan-5-one?
(2R,4R)-2-tert-butyl-4-methyl-4-[(1E,3E)-octa-1,3-dienyl]-1,3-oxathiolan-5-one has a molecular weight of 282.45 g/mol, XLogP of 4.71, 5 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-methyl-4-[(1E,3E)-octa-1,3-dienyl]-1,3-oxathiolan-5-one is sourced from PubChem (CID 11300550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).