methyl 5-(2-hydroxyacetyl)bicyclo[2.2.1]heptane-2-carboxylate;methyl 6-(2-hydroxyacetyl)bicyclo[2.2.1]heptane-2-carboxylate

C22H32O8 — CID 159589038

IUPACmethyl 5-(2-hydroxyacetyl)bicyclo[2.2.1]heptane-2-carboxylate;methyl 6-(2-hydroxyacetyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1CC2CC(C(=O)CO)C1C2.COC(=O)C1CC2CC1CC2C(=O)CO
InChIInChI=1S/2C11H16O4/c1-15-11(14)9-4-6-2-7(9)3-8(6)10(13)5-12;1-15-11(14)9-4-6-2-7(9)8(3-6)10(13)5-12/h2*6-9,12H,2-5H2,1H3
InChIKeyMJZOSEQYCQYDGX-UHFFFAOYSA-N
MW424.49 g/mol
LogP0.77
Rot. Bonds6

About methyl 5-(2-hydroxyacetyl)bicyclo[2.2.1]heptane-2-carboxylate;methyl 6-(2-hydroxyacetyl)bicyclo[2.2.1]heptane-2-carboxylate

methyl 5-(2-hydroxyacetyl)bicyclo[2.2.1]heptane-2-carboxylate;methyl 6-(2-hydroxyacetyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 159589038) has the molecular formula C22H32O8 and a molecular weight of 424.49 g/mol. Its IUPAC name is methyl 5-(2-hydroxyacetyl)bicyclo[2.2.1]heptane-2-carboxylate;methyl 6-(2-hydroxyacetyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-hydroxyacetyl)bicyclo[2.2.1]heptane-2-carboxylate;methyl 6-(2-hydroxyacetyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID159589038
Molecular FormulaC22H32O8
Molecular Weight424.49 g/mol
Exact Mass424.21
IUPAC Namemethyl 5-(2-hydroxyacetyl)bicyclo[2.2.1]heptane-2-carboxylate;methyl 6-(2-hydroxyacetyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1CC2CC(C(=O)CO)C1C2.COC(=O)C1CC2CC1CC2C(=O)CO
InChIInChI=1S/2C11H16O4/c1-15-11(14)9-4-6-2-7(9)3-8(6)10(13)5-12;1-15-11(14)9-4-6-2-7(9)8(3-6)10(13)5-12/h2*6-9,12H,2-5H2,1H3
InChIKeyMJZOSEQYCQYDGX-UHFFFAOYSA-N
XLogP0.77
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 5-(2-hydroxyacetyl)bicyclo[2.2.1]heptane-2-carboxylate;methyl 6-(2-hydroxyacetyl)bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263
methyl (1R,2R,4S,6R)-6-hydroxybicyclo[2.2.1]heptane-2-carboxylate
CID 99564434
methyl bicyclo[2.2.2]octane-2-carboxylate
CID 159345583
2-hydroxy-1-[5-(2-hydroxyacetyl)-2-bicyclo[2.2.2]octanyl]ethanone
CID 118500429
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
ethane;methyl bicyclo[2.2.1]heptane-2-carboxylate
CID 90952196
9-methoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
CID 139970844
ethane;methyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 90923052
trans-dimethyl (1R,2R)-4-(hydroxymethyl)cyclopentane-1,2-dicarboxylate
CID 10330914
methyl (2S,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylate
CID 2775644
methyl 5,6-di(propan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate
CID 91347933

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-hydroxyacetyl)bicyclo[2.2.1]heptane-2-carboxylate;methyl 6-(2-hydroxyacetyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl 5-(2-hydroxyacetyl)bicyclo[2.2.1]heptane-2-carboxylate;methyl 6-(2-hydroxyacetyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 159589038) is methyl 5-(2-hydroxyacetyl)bicyclo[2.2.1]heptane-2-carboxylate;methyl 6-(2-hydroxyacetyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl 5-(2-hydroxyacetyl)bicyclo[2.2.1]heptane-2-carboxylate;methyl 6-(2-hydroxyacetyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl 5-(2-hydroxyacetyl)bicyclo[2.2.1]heptane-2-carboxylate;methyl 6-(2-hydroxyacetyl)bicyclo[2.2.1]heptane-2-carboxylate is COC(=O)C1CC2CC(C(=O)CO)C1C2.COC(=O)C1CC2CC1CC2C(=O)CO.
What is the InChIKey of methyl 5-(2-hydroxyacetyl)bicyclo[2.2.1]heptane-2-carboxylate;methyl 6-(2-hydroxyacetyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is MJZOSEQYCQYDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H16O4/c1-15-11(14)9-4-6-2-7(9)3-8(6)10(13)5-12;1-15-11(14)9-4-6-2-7(9)8(3-6)10(13)5-12/h2*6-9,12H,2-5H2,1H3.
What are the key properties of methyl 5-(2-hydroxyacetyl)bicyclo[2.2.1]heptane-2-carboxylate;methyl 6-(2-hydroxyacetyl)bicyclo[2.2.1]heptane-2-carboxylate?
methyl 5-(2-hydroxyacetyl)bicyclo[2.2.1]heptane-2-carboxylate;methyl 6-(2-hydroxyacetyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 424.49 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-hydroxyacetyl)bicyclo[2.2.1]heptane-2-carboxylate;methyl 6-(2-hydroxyacetyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 159589038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).