methyl (2R,4R)-1-(hydroxymethyl)-3,3-dimethoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate

C11H18O6 — CID 134974405

IUPACmethyl (2R,4R)-1-(hydroxymethyl)-3,3-dimethoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2(CO)CC[C@@H](O2)C1(OC)OC
InChIInChI=1S/C11H18O6/c1-14-9(13)8-10(6-12)5-4-7(17-10)11(8,15-2)16-3/h7-8,12H,4-6H2,1-3H3/t7-,8-,10?/m1/s1
InChIKeyQMVIRKUXRUDJCF-SZBHIRRCSA-N
MW246.26 g/mol
LogP-0.31
Rot. Bonds4

About methyl (2R,4R)-1-(hydroxymethyl)-3,3-dimethoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate

methyl (2R,4R)-1-(hydroxymethyl)-3,3-dimethoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 134974405) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is methyl (2R,4R)-1-(hydroxymethyl)-3,3-dimethoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-1-(hydroxymethyl)-3,3-dimethoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID134974405
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Namemethyl (2R,4R)-1-(hydroxymethyl)-3,3-dimethoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2(CO)CC[C@@H](O2)C1(OC)OC
InChIInChI=1S/C11H18O6/c1-14-9(13)8-10(6-12)5-4-7(17-10)11(8,15-2)16-3/h7-8,12H,4-6H2,1-3H3/t7-,8-,10?/m1/s1
InChIKeyQMVIRKUXRUDJCF-SZBHIRRCSA-N
XLogP-0.31
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2R,4R)-1-(hydroxymethyl)-3,3-dimethoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

Trichocladinol F
CID 76317425
7-Oxabicyclo(2.2.1)heptane-2,3-dicarboxylic acid, 5,6-dihydroxy-, (1-alpha,2-alpha,3-alpha,4-alpha,5-alpha,6-alpha)-
CID 176116
(1S,2R,3S,4S,5S)-5-butoxy-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 172446597
(3aR,6S,7aS)-3a,6-dihydroxy-4,4,7a-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-2-one
CID 10910889
(3aS,6S,7aR)-3a,6-dihydroxy-4,4,7a-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-2-one
CID 11063789
(3aR,6R,7aS)-3a,6-dihydroxy-4,4,7a-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-2-one
CID 162983041
(1S,6R)-5-acetyloxy-6-hydroxy-3-(2-methoxyethoxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;1,1,1-triethoxyethane;2,2,2-trifluoroacetic acid;hydrate
CID 161733161
ethyl (6S,7S,8R)-7,8-dihydroxy-1,4-dioxaspiro[4.5]decane-6-carboxylate
CID 11299578
(5S,6R,7R)-6,7-dihydroxy-6-methyl-1-oxaspiro[4.5]decan-2-one
CID 71665815
methyl (1S,2R,4R)-1-(hydroxymethyl)-3,3-dimethoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 101854958
(Rac)-dimethyl 2,3,5,6-tetrahydroxy-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 129884383
methyl (2R,4R)-1-(iodomethyl)-3,3-dimethoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 134856188

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-1-(hydroxymethyl)-3,3-dimethoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (2R,4R)-1-(hydroxymethyl)-3,3-dimethoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 134974405) is methyl (2R,4R)-1-(hydroxymethyl)-3,3-dimethoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (2R,4R)-1-(hydroxymethyl)-3,3-dimethoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (2R,4R)-1-(hydroxymethyl)-3,3-dimethoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@@H]1C2(CO)CC[C@@H](O2)C1(OC)OC.
What is the InChIKey of methyl (2R,4R)-1-(hydroxymethyl)-3,3-dimethoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is QMVIRKUXRUDJCF-SZBHIRRCSA-N. The full InChI is InChI=1S/C11H18O6/c1-14-9(13)8-10(6-12)5-4-7(17-10)11(8,15-2)16-3/h7-8,12H,4-6H2,1-3H3/t7-,8-,10?/m1/s1.
What are the key properties of methyl (2R,4R)-1-(hydroxymethyl)-3,3-dimethoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
methyl (2R,4R)-1-(hydroxymethyl)-3,3-dimethoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 246.26 g/mol, XLogP of -0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-1-(hydroxymethyl)-3,3-dimethoxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 134974405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).