2-(1,2-dihydroxyhexyl)-2,3-dihydropyran-6-one

C11H18O4 — CID 100918704

IUPAC2-(1,2-dihydroxyhexyl)-2,3-dihydropyran-6-one
SMILESCCCCC(O)C(O)C1CC=CC(=O)O1
InChIInChI=1S/C11H18O4/c1-2-3-5-8(12)11(14)9-6-4-7-10(13)15-9/h4,7-9,11-12,14H,2-3,5-6H2,1H3
InChIKeyNNTBVWFIJFDEPF-UHFFFAOYSA-N
MW214.26 g/mol
LogP0.77
Rot. Bonds5

About 2-(1,2-dihydroxyhexyl)-2,3-dihydropyran-6-one

2-(1,2-dihydroxyhexyl)-2,3-dihydropyran-6-one (PubChem CID 100918704) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 2-(1,2-dihydroxyhexyl)-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2-(1,2-dihydroxyhexyl)-2,3-dihydropyran-6-one
PubChem CID100918704
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name2-(1,2-dihydroxyhexyl)-2,3-dihydropyran-6-one
SMILESCCCCC(O)C(O)C1CC=CC(=O)O1
InChIInChI=1S/C11H18O4/c1-2-3-5-8(12)11(14)9-6-4-7-10(13)15-9/h4,7-9,11-12,14H,2-3,5-6H2,1H3
InChIKeyNNTBVWFIJFDEPF-UHFFFAOYSA-N
XLogP0.77
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(1S,2R)-1,2-dihydroxyhexyl]-2,3-dihydropyran-6-one
CID 101248046
(2R)-2-[(1S,2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyheptyl]-2,3-dihydropyran-6-one
CID 11152561
(2R)-2-[(3S)-3-hydroxyhept-1-enyl]-2,3-dihydropyran-6-one
CID 177482126
[5,6,7-trihydroxy-7-(6-oxo-2,3-dihydropyran-2-yl)heptan-3-yl] acetate
CID 162903220
(2R)-2-(2,4,6,8,10-pentahydroxypentacosyl)-2,3-dihydropyran-6-one
CID 53355124
(2S)-2-pentyl-2,3-dihydropyran-6-one;(2R)-2-pentyl-2,3-dihydropyran-6-one
CID 91936907
2-[(1R)-1,2-dihydroxy-2-phenylethyl]-2,3-dihydropyran-6-one
CID 118584259
2-nonyl-2,3-dihydropyran-6-one
CID 15825660
[(E,2R,3S,6S,7R)-3-acetyloxy-6,7-dihydroxy-7-[(2S)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate
CID 124871462
[(E,2R,3S,6S,7R)-3-acetyloxy-6,7-dihydroxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate
CID 124871464
(2S,3S,10R)-2-hydroxy-3-[(1R)-1-hydroxyheptyl]-10-[(S)-hydroxy-[(2S)-6-oxo-2,3-dihydropyran-2-yl]methyl]-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone
CID 97042134
(2S)-2-[(4R)-4-methoxynonyl]-2,3-dihydropyran-6-one
CID 52953296

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydroxyhexyl)-2,3-dihydropyran-6-one?
The IUPAC name of 2-(1,2-dihydroxyhexyl)-2,3-dihydropyran-6-one (CID 100918704) is 2-(1,2-dihydroxyhexyl)-2,3-dihydropyran-6-one.
What is the SMILES notation for 2-(1,2-dihydroxyhexyl)-2,3-dihydropyran-6-one?
The canonical SMILES for 2-(1,2-dihydroxyhexyl)-2,3-dihydropyran-6-one is CCCCC(O)C(O)C1CC=CC(=O)O1.
What is the InChIKey of 2-(1,2-dihydroxyhexyl)-2,3-dihydropyran-6-one?
The InChIKey is NNTBVWFIJFDEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-2-3-5-8(12)11(14)9-6-4-7-10(13)15-9/h4,7-9,11-12,14H,2-3,5-6H2,1H3.
What are the key properties of 2-(1,2-dihydroxyhexyl)-2,3-dihydropyran-6-one?
2-(1,2-dihydroxyhexyl)-2,3-dihydropyran-6-one has a molecular weight of 214.26 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydroxyhexyl)-2,3-dihydropyran-6-one is sourced from PubChem (CID 100918704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).