7-[(3R,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)thiolan-3-yl]hept-5-enoic acid

C16H26O4S — CID 54352066

IUPAC7-[(3R,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)thiolan-3-yl]hept-5-enoic acid
SMILESCC1(C)OCC([C@@H]2CSC[C@@H]2CC=CCCCC(=O)O)O1
InChIInChI=1S/C16H26O4S/c1-16(2)19-9-14(20-16)13-11-21-10-12(13)7-5-3-4-6-8-15(17)18/h3,5,12-14H,4,6-11H2,1-2H3,(H,17,18)/t12-,13+,14?/m0/s1
InChIKeyUGLVXJPDTZSLLF-WLDKUNSKSA-N
MW314.45 g/mol
LogP3.32
Rot. Bonds7

About 7-[(3R,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)thiolan-3-yl]hept-5-enoic acid

7-[(3R,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)thiolan-3-yl]hept-5-enoic acid (PubChem CID 54352066) has the molecular formula C16H26O4S and a molecular weight of 314.45 g/mol. Its IUPAC name is 7-[(3R,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)thiolan-3-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(3R,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)thiolan-3-yl]hept-5-enoic acid
PubChem CID54352066
Molecular FormulaC16H26O4S
Molecular Weight314.45 g/mol
Exact Mass314.16
IUPAC Name7-[(3R,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)thiolan-3-yl]hept-5-enoic acid
SMILESCC1(C)OCC([C@@H]2CSC[C@@H]2CC=CCCCC(=O)O)O1
InChIInChI=1S/C16H26O4S/c1-16(2)19-9-14(20-16)13-11-21-10-12(13)7-5-3-4-6-8-15(17)18/h3,5,12-14H,4,6-11H2,1-2H3,(H,17,18)/t12-,13+,14?/m0/s1
InChIKeyUGLVXJPDTZSLLF-WLDKUNSKSA-N
XLogP3.32
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[(3R,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)thiolan-3-yl]hept-5-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(Z)-7-[4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hept-5-enoic acid
CID 10246279
8-[(4S,5R)-4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oct-6-enoic acid
CID 54181131
7-[(3R,4S)-4-(hex-2-enylsulfanylmethyl)thiolan-3-yl]hept-5-enoic acid
CID 54421378
7-[(3R,4R)-4-(pent-2-enoxymethyl)thiolan-3-yl]hept-5-enoic acid
CID 70400064
8-[(4S,5R)-4-(2-methoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oct-6-enoic acid
CID 54038000
7-[(5R,6R)-6-(2-hydroxyphenyl)-2,2-dimethyl-1,3-oxathian-5-yl]hept-5-enoic acid
CID 54366447
(E)-6-[4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 14188289
7-[(3S)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 57096829
(Z)-7-[(1R,2S,4S)-2,4-dihydroxycyclopentyl]hept-5-enoic acid
CID 118934373
(Z)-7-[(3R,4R)-4-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]thiolan-3-yl]hept-5-enoic acid
CID 70433900
(Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-3-phenylprop-1-enyl]thiolan-3-yl]hept-5-enoic acid
CID 70435075
(Z)-7-[(3R,4R)-4-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]oxolan-3-yl]hept-5-enoic acid
CID 70489951

Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)thiolan-3-yl]hept-5-enoic acid?
The IUPAC name of 7-[(3R,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)thiolan-3-yl]hept-5-enoic acid (CID 54352066) is 7-[(3R,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)thiolan-3-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[(3R,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)thiolan-3-yl]hept-5-enoic acid?
The canonical SMILES for 7-[(3R,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)thiolan-3-yl]hept-5-enoic acid is CC1(C)OCC([C@@H]2CSC[C@@H]2CC=CCCCC(=O)O)O1.
What is the InChIKey of 7-[(3R,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)thiolan-3-yl]hept-5-enoic acid?
The InChIKey is UGLVXJPDTZSLLF-WLDKUNSKSA-N. The full InChI is InChI=1S/C16H26O4S/c1-16(2)19-9-14(20-16)13-11-21-10-12(13)7-5-3-4-6-8-15(17)18/h3,5,12-14H,4,6-11H2,1-2H3,(H,17,18)/t12-,13+,14?/m0/s1.
What are the key properties of 7-[(3R,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)thiolan-3-yl]hept-5-enoic acid?
7-[(3R,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)thiolan-3-yl]hept-5-enoic acid has a molecular weight of 314.45 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)thiolan-3-yl]hept-5-enoic acid is sourced from PubChem (CID 54352066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).