ethyl (3R,4R)-3,4-dihydroxycyclohexene-1-carboxylate

C9H14O4 — CID 170989122

IUPACethyl (3R,4R)-3,4-dihydroxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](O)[C@H](O)CC1
InChIInChI=1S/C9H14O4/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h5,7-8,10-11H,2-4H2,1H3/t7-,8-/m1/s1
InChIKeyLFCWQBYKRRDOTE-HTQZYQBOSA-N
MW186.21 g/mol
LogP-0.01
Rot. Bonds2

About ethyl (3R,4R)-3,4-dihydroxycyclohexene-1-carboxylate

ethyl (3R,4R)-3,4-dihydroxycyclohexene-1-carboxylate (PubChem CID 170989122) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is ethyl (3R,4R)-3,4-dihydroxycyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R)-3,4-dihydroxycyclohexene-1-carboxylate
PubChem CID170989122
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Nameethyl (3R,4R)-3,4-dihydroxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](O)[C@H](O)CC1
InChIInChI=1S/C9H14O4/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h5,7-8,10-11H,2-4H2,1H3/t7-,8-/m1/s1
InChIKeyLFCWQBYKRRDOTE-HTQZYQBOSA-N
XLogP-0.01
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-3,4-dihydroxycyclohexene-1-carboxylate?
The IUPAC name of ethyl (3R,4R)-3,4-dihydroxycyclohexene-1-carboxylate (CID 170989122) is ethyl (3R,4R)-3,4-dihydroxycyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (3R,4R)-3,4-dihydroxycyclohexene-1-carboxylate?
The canonical SMILES for ethyl (3R,4R)-3,4-dihydroxycyclohexene-1-carboxylate is CCOC(=O)C1=C[C@@H](O)[C@H](O)CC1.
What is the InChIKey of ethyl (3R,4R)-3,4-dihydroxycyclohexene-1-carboxylate?
The InChIKey is LFCWQBYKRRDOTE-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H14O4/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h5,7-8,10-11H,2-4H2,1H3/t7-,8-/m1/s1.
What are the key properties of ethyl (3R,4R)-3,4-dihydroxycyclohexene-1-carboxylate?
ethyl (3R,4R)-3,4-dihydroxycyclohexene-1-carboxylate has a molecular weight of 186.21 g/mol, XLogP of -0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-3,4-dihydroxycyclohexene-1-carboxylate is sourced from PubChem (CID 170989122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).