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

C19H32O9 — CID 162820115

IUPAC2-[1-[3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one
SMILESCCCCC(OC1OC(CO)C(OC)C(OC)C1O)C1CC(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
InChIKeyOLPZITFOWYCLMF-UHFFFAOYSA-N
MW404.46 g/mol
LogP0.52
Rot. Bonds10

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

2-[1-[3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one (PubChem CID 162820115) has the molecular formula C19H32O9 and a molecular weight of 404.46 g/mol. Its IUPAC name is 2-[1-[3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2-[1-[3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one
PubChem CID162820115
Molecular FormulaC19H32O9
Molecular Weight404.46 g/mol
Exact Mass404.20
IUPAC Name2-[1-[3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one
SMILESCCCCC(OC1OC(CO)C(OC)C(OC)C1O)C1CC(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
InChIKeyOLPZITFOWYCLMF-UHFFFAOYSA-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 2-[1-[3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one with MolForge

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Related Compounds

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CID 76309372
(2S)-2-[(1S,2R)-1,2-dihydroxypentyl]-4-methoxy-2,3-dihydropyran-6-one
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[(2S,3S)-2-[(1S,2S,3S)-3-acetyloxy-1,2-dihydroxyheptyl]-6-oxo-2,3-dihydropyran-3-yl] acetate
CID 44584472
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CID 52951500
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CID 76320318
Gageomacrolactin 3
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[(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]ethyl] hexadecanoate
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(2E,9R)-9-((3,6-Dideoxy-alpha-L-arabino-hexopyranosyl)oxy)-2-decenoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one?
The IUPAC name of 2-[1-[3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one (CID 162820115) is 2-[1-[3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one.
What is the SMILES notation for 2-[1-[3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one?
The canonical SMILES for 2-[1-[3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one is CCCCC(OC1OC(CO)C(OC)C(OC)C1O)C1CC(OC)=CC(=O)O1.
What is the InChIKey of 2-[1-[3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one?
The InChIKey is OLPZITFOWYCLMF-UHFFFAOYSA-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.
What are the key properties of 2-[1-[3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one?
2-[1-[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 2-[1-[3-hydroxy-6-(hydroxymethyl)-4,5-dimethoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one is sourced from PubChem (CID 162820115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).