dimethyl (1R,2R,3S)-5-fluoro-3-phenylmethoxycyclohex-4-ene-1,2-dicarboxylate

C17H19FO5 — CID 135017328

IUPACdimethyl (1R,2R,3S)-5-fluoro-3-phenylmethoxycyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](OCc2ccccc2)C=C(F)C[C@H]1C(=O)OC
InChIInChI=1S/C17H19FO5/c1-21-16(19)13-8-12(18)9-14(15(13)17(20)22-2)23-10-11-6-4-3-5-7-11/h3-7,9,13-15H,8,10H2,1-2H3/t13-,14-,15-/m1/s1
InChIKeyDFOMLDFUTZWAHV-RBSFLKMASA-N
MW322.33 g/mol
LogP2.41
Rot. Bonds5

About dimethyl (1R,2R,3S)-5-fluoro-3-phenylmethoxycyclohex-4-ene-1,2-dicarboxylate

dimethyl (1R,2R,3S)-5-fluoro-3-phenylmethoxycyclohex-4-ene-1,2-dicarboxylate (PubChem CID 135017328) has the molecular formula C17H19FO5 and a molecular weight of 322.33 g/mol. Its IUPAC name is dimethyl (1R,2R,3S)-5-fluoro-3-phenylmethoxycyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,3S)-5-fluoro-3-phenylmethoxycyclohex-4-ene-1,2-dicarboxylate
PubChem CID135017328
Molecular FormulaC17H19FO5
Molecular Weight322.33 g/mol
Exact Mass322.12
IUPAC Namedimethyl (1R,2R,3S)-5-fluoro-3-phenylmethoxycyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](OCc2ccccc2)C=C(F)C[C@H]1C(=O)OC
InChIInChI=1S/C17H19FO5/c1-21-16(19)13-8-12(18)9-14(15(13)17(20)22-2)23-10-11-6-4-3-5-7-11/h3-7,9,13-15H,8,10H2,1-2H3/t13-,14-,15-/m1/s1
InChIKeyDFOMLDFUTZWAHV-RBSFLKMASA-N
XLogP2.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,3S)-5-fluoro-3-phenylmethoxycyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,3S)-5-fluoro-3-phenylmethoxycyclohex-4-ene-1,2-dicarboxylate (CID 135017328) is dimethyl (1R,2R,3S)-5-fluoro-3-phenylmethoxycyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,3S)-5-fluoro-3-phenylmethoxycyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,3S)-5-fluoro-3-phenylmethoxycyclohex-4-ene-1,2-dicarboxylate is COC(=O)[C@H]1[C@H](OCc2ccccc2)C=C(F)C[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (1R,2R,3S)-5-fluoro-3-phenylmethoxycyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is DFOMLDFUTZWAHV-RBSFLKMASA-N. The full InChI is InChI=1S/C17H19FO5/c1-21-16(19)13-8-12(18)9-14(15(13)17(20)22-2)23-10-11-6-4-3-5-7-11/h3-7,9,13-15H,8,10H2,1-2H3/t13-,14-,15-/m1/s1.
What are the key properties of dimethyl (1R,2R,3S)-5-fluoro-3-phenylmethoxycyclohex-4-ene-1,2-dicarboxylate?
dimethyl (1R,2R,3S)-5-fluoro-3-phenylmethoxycyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 322.33 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,3S)-5-fluoro-3-phenylmethoxycyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 135017328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).