(E)-7-[2-[(1R)-1-hydroxyhexyl]-1,3-dithian-2-yl]hept-4-en-3-one

C17H30O2S2 — CID 135031180

IUPAC(E)-7-[2-[(1R)-1-hydroxyhexyl]-1,3-dithian-2-yl]hept-4-en-3-one
SMILESCCCCC[C@@H](O)C1(CC/C=C/C(=O)CC)SCCCS1
InChIInChI=1S/C17H30O2S2/c1-3-5-6-11-16(19)17(20-13-9-14-21-17)12-8-7-10-15(18)4-2/h7,10,16,19H,3-6,8-9,11-14H2,1-2H3/b10-7+/t16-/m1/s1
InChIKeyYSKDBFRKJQGDST-OJXHRBAXSA-N
MW330.56 g/mol
LogP4.81
Rot. Bonds10

About (E)-7-[2-[(1R)-1-hydroxyhexyl]-1,3-dithian-2-yl]hept-4-en-3-one

(E)-7-[2-[(1R)-1-hydroxyhexyl]-1,3-dithian-2-yl]hept-4-en-3-one (PubChem CID 135031180) has the molecular formula C17H30O2S2 and a molecular weight of 330.56 g/mol. Its IUPAC name is (E)-7-[2-[(1R)-1-hydroxyhexyl]-1,3-dithian-2-yl]hept-4-en-3-one.

Molecular Properties

Compound Name(E)-7-[2-[(1R)-1-hydroxyhexyl]-1,3-dithian-2-yl]hept-4-en-3-one
PubChem CID135031180
Molecular FormulaC17H30O2S2
Molecular Weight330.56 g/mol
Exact Mass330.17
IUPAC Name(E)-7-[2-[(1R)-1-hydroxyhexyl]-1,3-dithian-2-yl]hept-4-en-3-one
SMILESCCCCC[C@@H](O)C1(CC/C=C/C(=O)CC)SCCCS1
InChIInChI=1S/C17H30O2S2/c1-3-5-6-11-16(19)17(20-13-9-14-21-17)12-8-7-10-15(18)4-2/h7,10,16,19H,3-6,8-9,11-14H2,1-2H3/b10-7+/t16-/m1/s1
InChIKeyYSKDBFRKJQGDST-OJXHRBAXSA-N
XLogP4.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.56
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-7-[2-[(1R)-1-hydroxyhexyl]-1,3-dithian-2-yl]hept-4-en-3-one?
The IUPAC name of (E)-7-[2-[(1R)-1-hydroxyhexyl]-1,3-dithian-2-yl]hept-4-en-3-one (CID 135031180) is (E)-7-[2-[(1R)-1-hydroxyhexyl]-1,3-dithian-2-yl]hept-4-en-3-one.
What is the SMILES notation for (E)-7-[2-[(1R)-1-hydroxyhexyl]-1,3-dithian-2-yl]hept-4-en-3-one?
The canonical SMILES for (E)-7-[2-[(1R)-1-hydroxyhexyl]-1,3-dithian-2-yl]hept-4-en-3-one is CCCCC[C@@H](O)C1(CC/C=C/C(=O)CC)SCCCS1.
What is the InChIKey of (E)-7-[2-[(1R)-1-hydroxyhexyl]-1,3-dithian-2-yl]hept-4-en-3-one?
The InChIKey is YSKDBFRKJQGDST-OJXHRBAXSA-N. The full InChI is InChI=1S/C17H30O2S2/c1-3-5-6-11-16(19)17(20-13-9-14-21-17)12-8-7-10-15(18)4-2/h7,10,16,19H,3-6,8-9,11-14H2,1-2H3/b10-7+/t16-/m1/s1.
What are the key properties of (E)-7-[2-[(1R)-1-hydroxyhexyl]-1,3-dithian-2-yl]hept-4-en-3-one?
(E)-7-[2-[(1R)-1-hydroxyhexyl]-1,3-dithian-2-yl]hept-4-en-3-one has a molecular weight of 330.56 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[2-[(1R)-1-hydroxyhexyl]-1,3-dithian-2-yl]hept-4-en-3-one is sourced from PubChem (CID 135031180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).