methyl 7-(1,2-dihydroxyethyl)-3,5-dihydroxy-2-oxabicyclo[4.1.0]heptane-3-carboxylate

C10H16O7 — CID 170280915

IUPACmethyl 7-(1,2-dihydroxyethyl)-3,5-dihydroxy-2-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCOC(=O)C1(O)CC(O)C2C(O1)C2C(O)CO
InChIInChI=1S/C10H16O7/c1-16-9(14)10(15)2-4(12)6-7(5(13)3-11)8(6)17-10/h4-8,11-13,15H,2-3H2,1H3
InChIKeyVWCNFMZPFFBPLV-UHFFFAOYSA-N
MW248.23 g/mol
LogP-2.40
Rot. Bonds3

About methyl 7-(1,2-dihydroxyethyl)-3,5-dihydroxy-2-oxabicyclo[4.1.0]heptane-3-carboxylate

methyl 7-(1,2-dihydroxyethyl)-3,5-dihydroxy-2-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 170280915) has the molecular formula C10H16O7 and a molecular weight of 248.23 g/mol. Its IUPAC name is methyl 7-(1,2-dihydroxyethyl)-3,5-dihydroxy-2-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-(1,2-dihydroxyethyl)-3,5-dihydroxy-2-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID170280915
Molecular FormulaC10H16O7
Molecular Weight248.23 g/mol
Exact Mass248.09
IUPAC Namemethyl 7-(1,2-dihydroxyethyl)-3,5-dihydroxy-2-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCOC(=O)C1(O)CC(O)C2C(O1)C2C(O)CO
InChIInChI=1S/C10H16O7/c1-16-9(14)10(15)2-4(12)6-7(5(13)3-11)8(6)17-10/h4-8,11-13,15H,2-3H2,1H3
InChIKeyVWCNFMZPFFBPLV-UHFFFAOYSA-N
XLogP-2.40
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 5-2.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(1,2-dihydroxyethyl)-3,5-dihydroxy-2-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of methyl 7-(1,2-dihydroxyethyl)-3,5-dihydroxy-2-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 170280915) is methyl 7-(1,2-dihydroxyethyl)-3,5-dihydroxy-2-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for methyl 7-(1,2-dihydroxyethyl)-3,5-dihydroxy-2-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for methyl 7-(1,2-dihydroxyethyl)-3,5-dihydroxy-2-oxabicyclo[4.1.0]heptane-3-carboxylate is COC(=O)C1(O)CC(O)C2C(O1)C2C(O)CO.
What is the InChIKey of methyl 7-(1,2-dihydroxyethyl)-3,5-dihydroxy-2-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is VWCNFMZPFFBPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O7/c1-16-9(14)10(15)2-4(12)6-7(5(13)3-11)8(6)17-10/h4-8,11-13,15H,2-3H2,1H3.
What are the key properties of methyl 7-(1,2-dihydroxyethyl)-3,5-dihydroxy-2-oxabicyclo[4.1.0]heptane-3-carboxylate?
methyl 7-(1,2-dihydroxyethyl)-3,5-dihydroxy-2-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 248.23 g/mol, XLogP of -2.40, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(1,2-dihydroxyethyl)-3,5-dihydroxy-2-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 170280915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).