(2S,3S,4R)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid

C15H26O5 — CID 24746677

IUPAC(2S,3S,4R)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCO[C@H]1OC(C(=O)O)=C[C@@H](C(C)(C)C)[C@@H]1CCCO
InChIInChI=1S/C15H26O5/c1-5-19-14-10(7-6-8-16)11(15(2,3)4)9-12(20-14)13(17)18/h9-11,14,16H,5-8H2,1-4H3,(H,17,18)/t10-,11+,14-/m0/s1
InChIKeyNGNGWGXXXKSHCN-WDMOLILDSA-N
MW286.37 g/mol
LogP2.40
Rot. Bonds6

About (2S,3S,4R)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid

(2S,3S,4R)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 24746677) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is (2S,3S,4R)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID24746677
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name(2S,3S,4R)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCO[C@H]1OC(C(=O)O)=C[C@@H](C(C)(C)C)[C@@H]1CCCO
InChIInChI=1S/C15H26O5/c1-5-19-14-10(7-6-8-16)11(15(2,3)4)9-12(20-14)13(17)18/h9-11,14,16H,5-8H2,1-4H3,(H,17,18)/t10-,11+,14-/m0/s1
InChIKeyNGNGWGXXXKSHCN-WDMOLILDSA-N
XLogP2.40
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2S,3S,4R)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 24746677) is (2S,3S,4R)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2S,3S,4R)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2S,3S,4R)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is CCO[C@H]1OC(C(=O)O)=C[C@@H](C(C)(C)C)[C@@H]1CCCO.
What is the InChIKey of (2S,3S,4R)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is NGNGWGXXXKSHCN-WDMOLILDSA-N. The full InChI is InChI=1S/C15H26O5/c1-5-19-14-10(7-6-8-16)11(15(2,3)4)9-12(20-14)13(17)18/h9-11,14,16H,5-8H2,1-4H3,(H,17,18)/t10-,11+,14-/m0/s1.
What are the key properties of (2S,3S,4R)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2S,3S,4R)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 286.37 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 24746677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).