(E)-5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-2-benzylpent-2-enoic acid

C17H18O5S — CID 118596455

IUPAC(E)-5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-2-benzylpent-2-enoic acid
SMILESO=C1O[C@H]2[C@H](CS[C@H]2CC/C=C(\Cc2ccccc2)C(=O)O)O1
InChIInChI=1S/C17H18O5S/c18-16(19)12(9-11-5-2-1-3-6-11)7-4-8-14-15-13(10-23-14)21-17(20)22-15/h1-3,5-7,13-15H,4,8-10H2,(H,18,19)/b12-7+/t13-,14-,15-/m0/s1
InChIKeyZISYBEUUUNMSQI-TVHSQDQXSA-N
MW334.39 g/mol
LogP3.04
Rot. Bonds6

About (E)-5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-2-benzylpent-2-enoic acid

(E)-5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-2-benzylpent-2-enoic acid (PubChem CID 118596455) has the molecular formula C17H18O5S and a molecular weight of 334.39 g/mol. Its IUPAC name is (E)-5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-2-benzylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-2-benzylpent-2-enoic acid
PubChem CID118596455
Molecular FormulaC17H18O5S
Molecular Weight334.39 g/mol
Exact Mass334.09
IUPAC Name(E)-5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-2-benzylpent-2-enoic acid
SMILESO=C1O[C@H]2[C@H](CS[C@H]2CC/C=C(\Cc2ccccc2)C(=O)O)O1
InChIInChI=1S/C17H18O5S/c18-16(19)12(9-11-5-2-1-3-6-11)7-4-8-14-15-13(10-23-14)21-17(20)22-15/h1-3,5-7,13-15H,4,8-10H2,(H,18,19)/b12-7+/t13-,14-,15-/m0/s1
InChIKeyZISYBEUUUNMSQI-TVHSQDQXSA-N
XLogP3.04
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-2-benzylpent-2-enoic acid with MolForge

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Related Compounds

2-benzyl-4-(oxiran-2-yl)but-2-enoic acid
CID 173462978
2-(hydroxymethyl)-5-phenylpent-2-enoic acid
CID 70470886
CID 66648455
CID 66648455
formyl formate;1-phenylpropan-2-one
CID 174973991
3-(2-phenylacetyl)-2-undec-3-enyl-1,3-oxazolidin-5-one
CID 177182645
(E)-3-benzylpent-3-en-2-one
CID 10821122
benzene;1-phenylpropan-2-one
CID 21430852
methyl (E)-2-benzyloct-2-enoate
CID 11010254
5-[(E)-2-methyl-3-phenylprop-1-enyl]oxolan-2-one
CID 102259695
(E)-2-[(4-hydroxyphenyl)methyl]pent-2-enoic acid
CID 66804491
1,3-diphenyl(213C)propan-2-one
CID 100945080
2-benzyl-4,5,7-trihydroxy-6-methylhept-2-enoic acid
CID 162859696

Frequently Asked Questions

What is the IUPAC name of (E)-5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-2-benzylpent-2-enoic acid?
The IUPAC name of (E)-5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-2-benzylpent-2-enoic acid (CID 118596455) is (E)-5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-2-benzylpent-2-enoic acid.
What is the SMILES notation for (E)-5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-2-benzylpent-2-enoic acid?
The canonical SMILES for (E)-5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-2-benzylpent-2-enoic acid is O=C1O[C@H]2[C@H](CS[C@H]2CC/C=C(\Cc2ccccc2)C(=O)O)O1.
What is the InChIKey of (E)-5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-2-benzylpent-2-enoic acid?
The InChIKey is ZISYBEUUUNMSQI-TVHSQDQXSA-N. The full InChI is InChI=1S/C17H18O5S/c18-16(19)12(9-11-5-2-1-3-6-11)7-4-8-14-15-13(10-23-14)21-17(20)22-15/h1-3,5-7,13-15H,4,8-10H2,(H,18,19)/b12-7+/t13-,14-,15-/m0/s1.
What are the key properties of (E)-5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-2-benzylpent-2-enoic acid?
(E)-5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-2-benzylpent-2-enoic acid has a molecular weight of 334.39 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-2-benzylpent-2-enoic acid is sourced from PubChem (CID 118596455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).