methyl 3-[hydroxy(methoxy)methyl]-2,4-dimethyl-3,4-dihydro-2H-pyran-5-carboxylate

C11H18O5 — CID 143805443

IUPACmethyl 3-[hydroxy(methoxy)methyl]-2,4-dimethyl-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCOC(=O)C1=COC(C)C(C(O)OC)C1C
InChIInChI=1S/C11H18O5/c1-6-8(10(12)14-3)5-16-7(2)9(6)11(13)15-4/h5-7,9,11,13H,1-4H3
InChIKeyUAFAHXUEEIVGOM-UHFFFAOYSA-N
MW230.26 g/mol
LogP0.68
Rot. Bonds3

About methyl 3-[hydroxy(methoxy)methyl]-2,4-dimethyl-3,4-dihydro-2H-pyran-5-carboxylate

methyl 3-[hydroxy(methoxy)methyl]-2,4-dimethyl-3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 143805443) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is methyl 3-[hydroxy(methoxy)methyl]-2,4-dimethyl-3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[hydroxy(methoxy)methyl]-2,4-dimethyl-3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID143805443
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namemethyl 3-[hydroxy(methoxy)methyl]-2,4-dimethyl-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCOC(=O)C1=COC(C)C(C(O)OC)C1C
InChIInChI=1S/C11H18O5/c1-6-8(10(12)14-3)5-16-7(2)9(6)11(13)15-4/h5-7,9,11,13H,1-4H3
InChIKeyUAFAHXUEEIVGOM-UHFFFAOYSA-N
XLogP0.68
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 3,4-dimethylcyclobutene-1-carboxylate
CID 12523848
methyl (1S,4aS,6S,7R,7aS)-6-hydroxy-1,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 59131262
calcium 2-(3-formyl-5-methoxycarbonyl-2-methyl-3,4-dihydro-2H-pyran-4-yl)acetic acid
CID 54606827
methyl (1S,4aS,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate
CID 15726619
methyl (1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7,7a-dimethyl-4a,5,6,7-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 171363676
methyl (7S,8S,9S)-9-methyl-2,4,10-trioxatricyclo[5.3.1.03,8]undec-5-ene-6-carboxylate
CID 134715197
methyl 2,3-dimethyl-2,3-dihydrofuran-5-carboxylate
CID 71394241
methyl (2R)-2-methyl-2,3-dihydrofuran-4-carboxylate
CID 97303919
methyl 1-hydroxy-8-methyl-6-oxo-1,4a,5,7,8,8a-hexahydroisochromene-4-carboxylate
CID 162808028
methyl (4aS,7aS)-1-hydroxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 148550415
methyl 5-methoxy-2-methyl-2,5-dihydrofuran-3-carboxylate
CID 135006582
methyl (3S,4S)-3-formyl-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-2-methyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 102285661

Frequently Asked Questions

What is the IUPAC name of methyl 3-[hydroxy(methoxy)methyl]-2,4-dimethyl-3,4-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of methyl 3-[hydroxy(methoxy)methyl]-2,4-dimethyl-3,4-dihydro-2H-pyran-5-carboxylate (CID 143805443) is methyl 3-[hydroxy(methoxy)methyl]-2,4-dimethyl-3,4-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for methyl 3-[hydroxy(methoxy)methyl]-2,4-dimethyl-3,4-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for methyl 3-[hydroxy(methoxy)methyl]-2,4-dimethyl-3,4-dihydro-2H-pyran-5-carboxylate is COC(=O)C1=COC(C)C(C(O)OC)C1C.
What is the InChIKey of methyl 3-[hydroxy(methoxy)methyl]-2,4-dimethyl-3,4-dihydro-2H-pyran-5-carboxylate?
The InChIKey is UAFAHXUEEIVGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-6-8(10(12)14-3)5-16-7(2)9(6)11(13)15-4/h5-7,9,11,13H,1-4H3.
What are the key properties of methyl 3-[hydroxy(methoxy)methyl]-2,4-dimethyl-3,4-dihydro-2H-pyran-5-carboxylate?
methyl 3-[hydroxy(methoxy)methyl]-2,4-dimethyl-3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 230.26 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[hydroxy(methoxy)methyl]-2,4-dimethyl-3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 143805443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).