(2R,4R,5S,6S)-2-tert-butyl-4-methyl-6-[(E)-prop-1-enyl]-1,3-dioxane-5-carboxylic acid

C13H22O4 — CID 14739232

IUPAC(2R,4R,5S,6S)-2-tert-butyl-4-methyl-6-[(E)-prop-1-enyl]-1,3-dioxane-5-carboxylic acid
SMILESC/C=C/[C@@H]1O[C@H](C(C)(C)C)O[C@H](C)[C@@H]1C(=O)O
InChIInChI=1S/C13H22O4/c1-6-7-9-10(11(14)15)8(2)16-12(17-9)13(3,4)5/h6-10,12H,1-5H3,(H,14,15)/b7-6+/t8-,9+,10+,12-/m1/s1
InChIKeyKTRCXDIYEKOPCM-RTVUKHBASA-N
MW242.31 g/mol
LogP2.44
Rot. Bonds2

About (2R,4R,5S,6S)-2-tert-butyl-4-methyl-6-[(E)-prop-1-enyl]-1,3-dioxane-5-carboxylic acid

(2R,4R,5S,6S)-2-tert-butyl-4-methyl-6-[(E)-prop-1-enyl]-1,3-dioxane-5-carboxylic acid (PubChem CID 14739232) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (2R,4R,5S,6S)-2-tert-butyl-4-methyl-6-[(E)-prop-1-enyl]-1,3-dioxane-5-carboxylic acid.

Molecular Properties

Compound Name(2R,4R,5S,6S)-2-tert-butyl-4-methyl-6-[(E)-prop-1-enyl]-1,3-dioxane-5-carboxylic acid
PubChem CID14739232
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(2R,4R,5S,6S)-2-tert-butyl-4-methyl-6-[(E)-prop-1-enyl]-1,3-dioxane-5-carboxylic acid
SMILESC/C=C/[C@@H]1O[C@H](C(C)(C)C)O[C@H](C)[C@@H]1C(=O)O
InChIInChI=1S/C13H22O4/c1-6-7-9-10(11(14)15)8(2)16-12(17-9)13(3,4)5/h6-10,12H,1-5H3,(H,14,15)/b7-6+/t8-,9+,10+,12-/m1/s1
InChIKeyKTRCXDIYEKOPCM-RTVUKHBASA-N
XLogP2.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S,6S)-2-tert-butyl-4-methyl-6-[(E)-prop-1-enyl]-1,3-dioxane-5-carboxylic acid?
The IUPAC name of (2R,4R,5S,6S)-2-tert-butyl-4-methyl-6-[(E)-prop-1-enyl]-1,3-dioxane-5-carboxylic acid (CID 14739232) is (2R,4R,5S,6S)-2-tert-butyl-4-methyl-6-[(E)-prop-1-enyl]-1,3-dioxane-5-carboxylic acid.
What is the SMILES notation for (2R,4R,5S,6S)-2-tert-butyl-4-methyl-6-[(E)-prop-1-enyl]-1,3-dioxane-5-carboxylic acid?
The canonical SMILES for (2R,4R,5S,6S)-2-tert-butyl-4-methyl-6-[(E)-prop-1-enyl]-1,3-dioxane-5-carboxylic acid is C/C=C/[C@@H]1O[C@H](C(C)(C)C)O[C@H](C)[C@@H]1C(=O)O.
What is the InChIKey of (2R,4R,5S,6S)-2-tert-butyl-4-methyl-6-[(E)-prop-1-enyl]-1,3-dioxane-5-carboxylic acid?
The InChIKey is KTRCXDIYEKOPCM-RTVUKHBASA-N. The full InChI is InChI=1S/C13H22O4/c1-6-7-9-10(11(14)15)8(2)16-12(17-9)13(3,4)5/h6-10,12H,1-5H3,(H,14,15)/b7-6+/t8-,9+,10+,12-/m1/s1.
What are the key properties of (2R,4R,5S,6S)-2-tert-butyl-4-methyl-6-[(E)-prop-1-enyl]-1,3-dioxane-5-carboxylic acid?
(2R,4R,5S,6S)-2-tert-butyl-4-methyl-6-[(E)-prop-1-enyl]-1,3-dioxane-5-carboxylic acid has a molecular weight of 242.31 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S,6S)-2-tert-butyl-4-methyl-6-[(E)-prop-1-enyl]-1,3-dioxane-5-carboxylic acid is sourced from PubChem (CID 14739232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).