3-hydroxy-5-(2-hydroxypropyl)-2-methyl-2,3-dihydropyran-6-one

C9H14O4 — CID 130147655

IUPAC3-hydroxy-5-(2-hydroxypropyl)-2-methyl-2,3-dihydropyran-6-one
SMILESCC(O)CC1=CC(O)C(C)OC1=O
InChIInChI=1S/C9H14O4/c1-5(10)3-7-4-8(11)6(2)13-9(7)12/h4-6,8,10-11H,3H2,1-2H3
InChIKeyQURYMMSJKKNQFX-UHFFFAOYSA-N
MW186.21 g/mol
LogP-0.01
Rot. Bonds2

About 3-hydroxy-5-(2-hydroxypropyl)-2-methyl-2,3-dihydropyran-6-one

3-hydroxy-5-(2-hydroxypropyl)-2-methyl-2,3-dihydropyran-6-one (PubChem CID 130147655) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 3-hydroxy-5-(2-hydroxypropyl)-2-methyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name3-hydroxy-5-(2-hydroxypropyl)-2-methyl-2,3-dihydropyran-6-one
PubChem CID130147655
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name3-hydroxy-5-(2-hydroxypropyl)-2-methyl-2,3-dihydropyran-6-one
SMILESCC(O)CC1=CC(O)C(C)OC1=O
InChIInChI=1S/C9H14O4/c1-5(10)3-7-4-8(11)6(2)13-9(7)12/h4-6,8,10-11H,3H2,1-2H3
InChIKeyQURYMMSJKKNQFX-UHFFFAOYSA-N
XLogP-0.01
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,6S)-5-((1-Carboxyethenyl)oxy)-6-hydroxy-1,3-cyclohexadiene-1-carboxylic acid
CID 189062
Isochorismate
CID 5460580
Aspyrone
CID 167653
Pectinolide C
CID 10038670
3-epi-Waol A
CID 101894909
(3E,5S,6R,9E,14R)-5-hydroxy-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8,11-trione
CID 11608885
Waol A FD-211
CID 10354084
2H-Pyran-2-one, 5,6-dihydro-5-hydroxy-6-methyl-3-(3-methyloxiranyl)-
CID 284691
Phomopsolide B
CID 6442165
Theissenolactone C
CID 56593440
Aspergilactone A
CID 146682548
[(Z,3R)-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate
CID 155539444

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-(2-hydroxypropyl)-2-methyl-2,3-dihydropyran-6-one?
The IUPAC name of 3-hydroxy-5-(2-hydroxypropyl)-2-methyl-2,3-dihydropyran-6-one (CID 130147655) is 3-hydroxy-5-(2-hydroxypropyl)-2-methyl-2,3-dihydropyran-6-one.
What is the SMILES notation for 3-hydroxy-5-(2-hydroxypropyl)-2-methyl-2,3-dihydropyran-6-one?
The canonical SMILES for 3-hydroxy-5-(2-hydroxypropyl)-2-methyl-2,3-dihydropyran-6-one is CC(O)CC1=CC(O)C(C)OC1=O.
What is the InChIKey of 3-hydroxy-5-(2-hydroxypropyl)-2-methyl-2,3-dihydropyran-6-one?
The InChIKey is QURYMMSJKKNQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-5(10)3-7-4-8(11)6(2)13-9(7)12/h4-6,8,10-11H,3H2,1-2H3.
What are the key properties of 3-hydroxy-5-(2-hydroxypropyl)-2-methyl-2,3-dihydropyran-6-one?
3-hydroxy-5-(2-hydroxypropyl)-2-methyl-2,3-dihydropyran-6-one has a molecular weight of 186.21 g/mol, XLogP of -0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-(2-hydroxypropyl)-2-methyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 130147655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).