(2S)-2-[(1S)-1-hydroxypentyl]-4-propoxy-2,3-dihydropyran-6-one

C13H22O4 — CID 155542184

IUPAC(2S)-2-[(1S)-1-hydroxypentyl]-4-propoxy-2,3-dihydropyran-6-one
SMILESCCCC[C@H](O)[C@@H]1CC(OCCC)=CC(=O)O1
InChIInChI=1S/C13H22O4/c1-3-5-6-11(14)12-8-10(16-7-4-2)9-13(15)17-12/h9,11-12,14H,3-8H2,1-2H3/t11-,12-/m0/s1
InChIKeyCIAPRHCKEVBUSA-RYUDHWBXSA-N
MW242.31 g/mol
LogP2.16
Rot. Bonds7

About (2S)-2-[(1S)-1-hydroxypentyl]-4-propoxy-2,3-dihydropyran-6-one

(2S)-2-[(1S)-1-hydroxypentyl]-4-propoxy-2,3-dihydropyran-6-one (PubChem CID 155542184) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (2S)-2-[(1S)-1-hydroxypentyl]-4-propoxy-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S)-2-[(1S)-1-hydroxypentyl]-4-propoxy-2,3-dihydropyran-6-one
PubChem CID155542184
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(2S)-2-[(1S)-1-hydroxypentyl]-4-propoxy-2,3-dihydropyran-6-one
SMILESCCCC[C@H](O)[C@@H]1CC(OCCC)=CC(=O)O1
InChIInChI=1S/C13H22O4/c1-3-5-6-11(14)12-8-10(16-7-4-2)9-13(15)17-12/h9,11-12,14H,3-8H2,1-2H3/t11-,12-/m0/s1
InChIKeyCIAPRHCKEVBUSA-RYUDHWBXSA-N
XLogP2.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-1-hydroxypentyl]-4-propoxy-2,3-dihydropyran-6-one?
The IUPAC name of (2S)-2-[(1S)-1-hydroxypentyl]-4-propoxy-2,3-dihydropyran-6-one (CID 155542184) is (2S)-2-[(1S)-1-hydroxypentyl]-4-propoxy-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S)-2-[(1S)-1-hydroxypentyl]-4-propoxy-2,3-dihydropyran-6-one?
The canonical SMILES for (2S)-2-[(1S)-1-hydroxypentyl]-4-propoxy-2,3-dihydropyran-6-one is CCCC[C@H](O)[C@@H]1CC(OCCC)=CC(=O)O1.
What is the InChIKey of (2S)-2-[(1S)-1-hydroxypentyl]-4-propoxy-2,3-dihydropyran-6-one?
The InChIKey is CIAPRHCKEVBUSA-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H22O4/c1-3-5-6-11(14)12-8-10(16-7-4-2)9-13(15)17-12/h9,11-12,14H,3-8H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (2S)-2-[(1S)-1-hydroxypentyl]-4-propoxy-2,3-dihydropyran-6-one?
(2S)-2-[(1S)-1-hydroxypentyl]-4-propoxy-2,3-dihydropyran-6-one has a molecular weight of 242.31 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-1-hydroxypentyl]-4-propoxy-2,3-dihydropyran-6-one is sourced from PubChem (CID 155542184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).