(2S)-2-[(1S)-1-[(2R,3S,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one

C19H32O9 — CID 162820116

IUPAC(2S)-2-[(1S)-1-[(2R,3S,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one
SMILESCCCC[C@H](O[C@@H]1O[C@H](CO)[C@@H](OC)[C@H](OC)[C@@H]1O)[C@@H]1CC(OC)=CC(=O)O1
InChIInChI=1S/C19H32O9/c1-5-6-7-12(13-8-11(23-2)9-15(21)26-13)27-19-16(22)18(25-4)17(24-3)14(10-20)28-19/h9,12-14,16-20,22H,5-8,10H2,1-4H3/t12-,13-,14+,16-,17+,18+,19+/m0/s1
InChIKeyOLPZITFOWYCLMF-VUAAKQTLSA-N
MW404.46 g/mol
LogP0.52
Rot. Bonds10

About (2S)-2-[(1S)-1-[(2R,3S,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one

(2S)-2-[(1S)-1-[(2R,3S,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one (PubChem CID 162820116) has the molecular formula C19H32O9 and a molecular weight of 404.46 g/mol. Its IUPAC name is (2S)-2-[(1S)-1-[(2R,3S,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S)-2-[(1S)-1-[(2R,3S,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one
PubChem CID162820116
Molecular FormulaC19H32O9
Molecular Weight404.46 g/mol
Exact Mass404.20
IUPAC Name(2S)-2-[(1S)-1-[(2R,3S,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one
SMILESCCCC[C@H](O[C@@H]1O[C@H](CO)[C@@H](OC)[C@H](OC)[C@@H]1O)[C@@H]1CC(OC)=CC(=O)O1
InChIInChI=1S/C19H32O9/c1-5-6-7-12(13-8-11(23-2)9-15(21)26-13)27-19-16(22)18(25-4)17(24-3)14(10-20)28-19/h9,12-14,16-20,22H,5-8,10H2,1-4H3/t12-,13-,14+,16-,17+,18+,19+/m0/s1
InChIKeyOLPZITFOWYCLMF-VUAAKQTLSA-N
XLogP0.52
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[(1S)-1-[(2R,3S,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-1-[(2R,3S,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one?
The IUPAC name of (2S)-2-[(1S)-1-[(2R,3S,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one (CID 162820116) is (2S)-2-[(1S)-1-[(2R,3S,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S)-2-[(1S)-1-[(2R,3S,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one?
The canonical SMILES for (2S)-2-[(1S)-1-[(2R,3S,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one is CCCC[C@H](O[C@@H]1O[C@H](CO)[C@@H](OC)[C@H](OC)[C@@H]1O)[C@@H]1CC(OC)=CC(=O)O1.
What is the InChIKey of (2S)-2-[(1S)-1-[(2R,3S,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one?
The InChIKey is OLPZITFOWYCLMF-VUAAKQTLSA-N. The full InChI is InChI=1S/C19H32O9/c1-5-6-7-12(13-8-11(23-2)9-15(21)26-13)27-19-16(22)18(25-4)17(24-3)14(10-20)28-19/h9,12-14,16-20,22H,5-8,10H2,1-4H3/t12-,13-,14+,16-,17+,18+,19+/m0/s1.
What are the key properties of (2S)-2-[(1S)-1-[(2R,3S,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one?
(2S)-2-[(1S)-1-[(2R,3S,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one has a molecular weight of 404.46 g/mol, XLogP of 0.52, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-1-[(2R,3S,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one is sourced from PubChem (CID 162820116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).