methyl (3S,4R,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-3,6-dimethylcyclohexene-1-carboxylate

C16H23FO2 — CID 118018322

IUPACmethyl (3S,4R,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-3,6-dimethylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@H](C)[C@H](C2=CC[C@H](F)CC2)C[C@@H]1C
InChIInChI=1S/C16H23FO2/c1-10-9-15(16(18)19-3)11(2)8-14(10)12-4-6-13(17)7-5-12/h4,9-11,13-14H,5-8H2,1-3H3/t10-,11-,13-,14+/m0/s1
InChIKeyAPYPGCSZNYBUBV-AUZPSNTRSA-N
MW266.36 g/mol
LogP3.83
Rot. Bonds2

About methyl (3S,4R,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-3,6-dimethylcyclohexene-1-carboxylate

methyl (3S,4R,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-3,6-dimethylcyclohexene-1-carboxylate (PubChem CID 118018322) has the molecular formula C16H23FO2 and a molecular weight of 266.36 g/mol. Its IUPAC name is methyl (3S,4R,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-3,6-dimethylcyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-3,6-dimethylcyclohexene-1-carboxylate
PubChem CID118018322
Molecular FormulaC16H23FO2
Molecular Weight266.36 g/mol
Exact Mass266.17
IUPAC Namemethyl (3S,4R,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-3,6-dimethylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@H](C)[C@H](C2=CC[C@H](F)CC2)C[C@@H]1C
InChIInChI=1S/C16H23FO2/c1-10-9-15(16(18)19-3)11(2)8-14(10)12-4-6-13(17)7-5-12/h4,9-11,13-14H,5-8H2,1-3H3/t10-,11-,13-,14+/m0/s1
InChIKeyAPYPGCSZNYBUBV-AUZPSNTRSA-N
XLogP3.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3S,4R,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-3,6-dimethylcyclohexene-1-carboxylate?
The IUPAC name of methyl (3S,4R,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-3,6-dimethylcyclohexene-1-carboxylate (CID 118018322) is methyl (3S,4R,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-3,6-dimethylcyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3S,4R,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-3,6-dimethylcyclohexene-1-carboxylate?
The canonical SMILES for methyl (3S,4R,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-3,6-dimethylcyclohexene-1-carboxylate is COC(=O)C1=C[C@H](C)[C@H](C2=CC[C@H](F)CC2)C[C@@H]1C.
What is the InChIKey of methyl (3S,4R,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-3,6-dimethylcyclohexene-1-carboxylate?
The InChIKey is APYPGCSZNYBUBV-AUZPSNTRSA-N. The full InChI is InChI=1S/C16H23FO2/c1-10-9-15(16(18)19-3)11(2)8-14(10)12-4-6-13(17)7-5-12/h4,9-11,13-14H,5-8H2,1-3H3/t10-,11-,13-,14+/m0/s1.
What are the key properties of methyl (3S,4R,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-3,6-dimethylcyclohexene-1-carboxylate?
methyl (3S,4R,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-3,6-dimethylcyclohexene-1-carboxylate has a molecular weight of 266.36 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-3,6-dimethylcyclohexene-1-carboxylate is sourced from PubChem (CID 118018322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).