(1S,2S,3S,4R)-4-(1,3-dithian-2-yl)-3-methoxycarbonyl-2-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C14H18O5S2 — CID 57407935

IUPAC(1S,2S,3S,4R)-4-(1,3-dithian-2-yl)-3-methoxycarbonyl-2-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOC(=O)[C@H]1[C@](C)(C(=O)O)[C@@H]2C=C[C@@]1(C1SCCCS1)O2
InChIInChI=1S/C14H18O5S2/c1-13(11(16)17)8-4-5-14(19-8,9(13)10(15)18-2)12-20-6-3-7-21-12/h4-5,8-9,12H,3,6-7H2,1-2H3,(H,16,17)/t8-,9-,13+,14+/m0/s1
InChIKeyMZUMMQXUJOFZIQ-QYAIJTBZSA-N
MW330.43 g/mol
LogP1.77
Rot. Bonds3

About (1S,2S,3S,4R)-4-(1,3-dithian-2-yl)-3-methoxycarbonyl-2-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2S,3S,4R)-4-(1,3-dithian-2-yl)-3-methoxycarbonyl-2-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 57407935) has the molecular formula C14H18O5S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is (1S,2S,3S,4R)-4-(1,3-dithian-2-yl)-3-methoxycarbonyl-2-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4R)-4-(1,3-dithian-2-yl)-3-methoxycarbonyl-2-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID57407935
Molecular FormulaC14H18O5S2
Molecular Weight330.43 g/mol
Exact Mass330.06
IUPAC Name(1S,2S,3S,4R)-4-(1,3-dithian-2-yl)-3-methoxycarbonyl-2-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOC(=O)[C@H]1[C@](C)(C(=O)O)[C@@H]2C=C[C@@]1(C1SCCCS1)O2
InChIInChI=1S/C14H18O5S2/c1-13(11(16)17)8-4-5-14(19-8,9(13)10(15)18-2)12-20-6-3-7-21-12/h4-5,8-9,12H,3,6-7H2,1-2H3,(H,16,17)/t8-,9-,13+,14+/m0/s1
InChIKeyMZUMMQXUJOFZIQ-QYAIJTBZSA-N
XLogP1.77
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,4R)-4-(1,3-dithian-2-yl)-3-methoxycarbonyl-2-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

Dimethyl 2-(2-hydroxyethylsulfanyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 162407767
Dimethyl 2-(2-hydroxyethylsulfanyl)-1,4-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 162407768
Dimethyl 3-(2-hydroxyethylsulfanyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 162407769
methyl (1S,2S,5S,8S)-5-(1,3-dithian-2-yl)-2-hydroxy-1-methyl-7-oxo-6-oxabicyclo[3.2.1]oct-3-ene-8-carboxylate
CID 57407936
dimethyl (1R,2R,3S,4S)-1-(1,3-dithian-2-yl)-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 57407938
dimethyl (1R,2S,3S,4S)-1-(1,3-dithian-2-yl)-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 57407939
methyl (1S,2S,5R,8S)-5-(1,3-dithian-2-yl)-2-hydroxy-1-methyl-7-oxo-6-oxabicyclo[3.2.1]oct-3-ene-8-carboxylate
CID 101582816
dimethyl (1S,2S,3S,4R)-3-(2-hydroxyethylsulfanyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102487793
dimethyl (1R,2S,3S,4S)-2-(2-hydroxyethylsulfanyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102487799

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-4-(1,3-dithian-2-yl)-3-methoxycarbonyl-2-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2S,3S,4R)-4-(1,3-dithian-2-yl)-3-methoxycarbonyl-2-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 57407935) is (1S,2S,3S,4R)-4-(1,3-dithian-2-yl)-3-methoxycarbonyl-2-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4R)-4-(1,3-dithian-2-yl)-3-methoxycarbonyl-2-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4R)-4-(1,3-dithian-2-yl)-3-methoxycarbonyl-2-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COC(=O)[C@H]1[C@](C)(C(=O)O)[C@@H]2C=C[C@@]1(C1SCCCS1)O2.
What is the InChIKey of (1S,2S,3S,4R)-4-(1,3-dithian-2-yl)-3-methoxycarbonyl-2-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is MZUMMQXUJOFZIQ-QYAIJTBZSA-N. The full InChI is InChI=1S/C14H18O5S2/c1-13(11(16)17)8-4-5-14(19-8,9(13)10(15)18-2)12-20-6-3-7-21-12/h4-5,8-9,12H,3,6-7H2,1-2H3,(H,16,17)/t8-,9-,13+,14+/m0/s1.
What are the key properties of (1S,2S,3S,4R)-4-(1,3-dithian-2-yl)-3-methoxycarbonyl-2-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2S,3S,4R)-4-(1,3-dithian-2-yl)-3-methoxycarbonyl-2-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 330.43 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-4-(1,3-dithian-2-yl)-3-methoxycarbonyl-2-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 57407935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).