methyl 3-hydroxyoxane-3-carboxylate

C7H12O4 — CID 20684794

IUPACmethyl 3-hydroxyoxane-3-carboxylate
SMILESCOC(=O)C1(O)CCCOC1
InChIInChI=1S/C7H12O4/c1-10-6(8)7(9)3-2-4-11-5-7/h9H,2-5H2,1H3
InChIKeyFHHGJGUJOOHUEV-UHFFFAOYSA-N
MW160.17 g/mol
LogP-0.30
Rot. Bonds1

About methyl 3-hydroxyoxane-3-carboxylate

methyl 3-hydroxyoxane-3-carboxylate (PubChem CID 20684794) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is methyl 3-hydroxyoxane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxyoxane-3-carboxylate
PubChem CID20684794
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Namemethyl 3-hydroxyoxane-3-carboxylate
SMILESCOC(=O)C1(O)CCCOC1
InChIInChI=1S/C7H12O4/c1-10-6(8)7(9)3-2-4-11-5-7/h9H,2-5H2,1H3
InChIKeyFHHGJGUJOOHUEV-UHFFFAOYSA-N
XLogP-0.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-C-Methyl-D-ribono-1,4-lactone
CID 11805069
3,6-Dioxabicyclo3.2.1octan-2-one, 1-hydroxy-, (1R)-
CID 13988475
rac-methyl (3R,5S)-5-hydroxyoxane-3-carboxylate
CID 69124467
2-(Methoxymethyl)oxolane-2-carboxylic acid
CID 118540261
2-Hydroxy-2-(oxan-4-yl)propanoic acid
CID 79304716
2-Hydroxy-2-(4-hydroxyoxan-4-yl)acetic acid
CID 132364883
(3r,5s)-Methyl 3-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-carboxylate
CID 13988480
(1R)-1-Hydroxy-3,6-dioxabicyclo[3.2.1]octan-2-one
CID 57346809
(1r,5s)-1-Hydroxy-3,6-dioxa-bicyclo[3.2.1]octan-2-one
CID 13988476
2-c-Methyl-d-lyxono-1,4-lactone
CID 16047904
(3R,4R,5R)-3,4,5-trihydroxy-3-methyloxan-2-one
CID 22887091
Monoacetyldiglyceride
CID 129678935

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxyoxane-3-carboxylate?
The IUPAC name of methyl 3-hydroxyoxane-3-carboxylate (CID 20684794) is methyl 3-hydroxyoxane-3-carboxylate.
What is the SMILES notation for methyl 3-hydroxyoxane-3-carboxylate?
The canonical SMILES for methyl 3-hydroxyoxane-3-carboxylate is COC(=O)C1(O)CCCOC1.
What is the InChIKey of methyl 3-hydroxyoxane-3-carboxylate?
The InChIKey is FHHGJGUJOOHUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-10-6(8)7(9)3-2-4-11-5-7/h9H,2-5H2,1H3.
What are the key properties of methyl 3-hydroxyoxane-3-carboxylate?
methyl 3-hydroxyoxane-3-carboxylate has a molecular weight of 160.17 g/mol, XLogP of -0.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxyoxane-3-carboxylate is sourced from PubChem (CID 20684794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).