(1S,2R,3S,4S)-3-(2-propan-2-ylsulfanylethoxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C13H20O5S — CID 98527264

IUPAC(1S,2R,3S,4S)-3-(2-propan-2-ylsulfanylethoxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)SCCOC(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2CC[C@@H]1O2
InChIInChI=1S/C13H20O5S/c1-7(2)19-6-5-17-13(16)11-9-4-3-8(18-9)10(11)12(14)15/h7-11H,3-6H2,1-2H3,(H,14,15)/t8-,9-,10-,11+/m0/s1
InChIKeyNVXLNAHUHMADBS-XWLWVQCSSA-N
MW288.36 g/mol
LogP1.55
Rot. Bonds6

About (1S,2R,3S,4S)-3-(2-propan-2-ylsulfanylethoxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3S,4S)-3-(2-propan-2-ylsulfanylethoxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 98527264) has the molecular formula C13H20O5S and a molecular weight of 288.36 g/mol. Its IUPAC name is (1S,2R,3S,4S)-3-(2-propan-2-ylsulfanylethoxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4S)-3-(2-propan-2-ylsulfanylethoxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID98527264
Molecular FormulaC13H20O5S
Molecular Weight288.36 g/mol
Exact Mass288.10
IUPAC Name(1S,2R,3S,4S)-3-(2-propan-2-ylsulfanylethoxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)SCCOC(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2CC[C@@H]1O2
InChIInChI=1S/C13H20O5S/c1-7(2)19-6-5-17-13(16)11-9-4-3-8(18-9)10(11)12(14)15/h7-11H,3-6H2,1-2H3,(H,14,15)/t8-,9-,10-,11+/m0/s1
InChIKeyNVXLNAHUHMADBS-XWLWVQCSSA-N
XLogP1.55
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-3-(2-propan-2-ylsulfanylethoxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4S)-3-(2-propan-2-ylsulfanylethoxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 98527264) is (1S,2R,3S,4S)-3-(2-propan-2-ylsulfanylethoxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4S)-3-(2-propan-2-ylsulfanylethoxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4S)-3-(2-propan-2-ylsulfanylethoxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)SCCOC(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2CC[C@@H]1O2.
What is the InChIKey of (1S,2R,3S,4S)-3-(2-propan-2-ylsulfanylethoxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is NVXLNAHUHMADBS-XWLWVQCSSA-N. The full InChI is InChI=1S/C13H20O5S/c1-7(2)19-6-5-17-13(16)11-9-4-3-8(18-9)10(11)12(14)15/h7-11H,3-6H2,1-2H3,(H,14,15)/t8-,9-,10-,11+/m0/s1.
What are the key properties of (1S,2R,3S,4S)-3-(2-propan-2-ylsulfanylethoxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3S,4S)-3-(2-propan-2-ylsulfanylethoxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 288.36 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-3-(2-propan-2-ylsulfanylethoxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 98527264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).