methyl (1R,4R)-1-ethoxy-4,5-dihydroxycyclohex-2-ene-1-carboxylate

C10H16O5 — CID 70990451

IUPACmethyl (1R,4R)-1-ethoxy-4,5-dihydroxycyclohex-2-ene-1-carboxylate
SMILESCCO[C@@]1(C(=O)OC)C=C[C@@H](O)C(O)C1
InChIInChI=1S/C10H16O5/c1-3-15-10(9(13)14-2)5-4-7(11)8(12)6-10/h4-5,7-8,11-12H,3,6H2,1-2H3/t7-,8?,10+/m1/s1
InChIKeyHHWNOWGFHKMXEY-SHTILUHOSA-N
MW216.23 g/mol
LogP-0.38
Rot. Bonds3

About methyl (1R,4R)-1-ethoxy-4,5-dihydroxycyclohex-2-ene-1-carboxylate

methyl (1R,4R)-1-ethoxy-4,5-dihydroxycyclohex-2-ene-1-carboxylate (PubChem CID 70990451) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is methyl (1R,4R)-1-ethoxy-4,5-dihydroxycyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4R)-1-ethoxy-4,5-dihydroxycyclohex-2-ene-1-carboxylate
PubChem CID70990451
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Namemethyl (1R,4R)-1-ethoxy-4,5-dihydroxycyclohex-2-ene-1-carboxylate
SMILESCCO[C@@]1(C(=O)OC)C=C[C@@H](O)C(O)C1
InChIInChI=1S/C10H16O5/c1-3-15-10(9(13)14-2)5-4-7(11)8(12)6-10/h4-5,7-8,11-12H,3,6H2,1-2H3/t7-,8?,10+/m1/s1
InChIKeyHHWNOWGFHKMXEY-SHTILUHOSA-N
XLogP-0.38
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4R)-1-ethoxy-4,5-dihydroxycyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (1R,4R)-1-ethoxy-4,5-dihydroxycyclohex-2-ene-1-carboxylate (CID 70990451) is methyl (1R,4R)-1-ethoxy-4,5-dihydroxycyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,4R)-1-ethoxy-4,5-dihydroxycyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1R,4R)-1-ethoxy-4,5-dihydroxycyclohex-2-ene-1-carboxylate is CCO[C@@]1(C(=O)OC)C=C[C@@H](O)C(O)C1.
What is the InChIKey of methyl (1R,4R)-1-ethoxy-4,5-dihydroxycyclohex-2-ene-1-carboxylate?
The InChIKey is HHWNOWGFHKMXEY-SHTILUHOSA-N. The full InChI is InChI=1S/C10H16O5/c1-3-15-10(9(13)14-2)5-4-7(11)8(12)6-10/h4-5,7-8,11-12H,3,6H2,1-2H3/t7-,8?,10+/m1/s1.
What are the key properties of methyl (1R,4R)-1-ethoxy-4,5-dihydroxycyclohex-2-ene-1-carboxylate?
methyl (1R,4R)-1-ethoxy-4,5-dihydroxycyclohex-2-ene-1-carboxylate has a molecular weight of 216.23 g/mol, XLogP of -0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4R)-1-ethoxy-4,5-dihydroxycyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 70990451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).