dilithium;(3S)-4-[2-[2-(4-fluorophenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]ethenyl-oxidophosphoryl]-3-hydroxybutanoate

C22H28FLi2O5P — CID 67925065

IUPACdilithium;(3S)-4-[2-[2-(4-fluorophenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]ethenyl-oxidophosphoryl]-3-hydroxybutanoate
SMILESCC1(C)CC(c2ccc(F)cc2)=C(C=CP(=O)([O-])C[C@@H](O)CC(=O)[O-])C(C)(C)C1.[Li+].[Li+]
InChIInChI=1S/C22H30FO5P.2Li/c1-21(2)12-18(15-5-7-16(23)8-6-15)19(22(3,4)14-21)9-10-29(27,28)13-17(24)11-20(25)26;;/h5-10,17,24H,11-14H2,1-4H3,(H,25,26)(H,27,28);;/q;2*+1/p-2/t17-;;/m0../s1
InChIKeyCCDUXZMQFUWZPC-RMRYJAPISA-L
MW436.32 g/mol
LogP-2.91
Rot. Bonds7

About dilithium;(3S)-4-[2-[2-(4-fluorophenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]ethenyl-oxidophosphoryl]-3-hydroxybutanoate

dilithium;(3S)-4-[2-[2-(4-fluorophenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]ethenyl-oxidophosphoryl]-3-hydroxybutanoate (PubChem CID 67925065) has the molecular formula C22H28FLi2O5P and a molecular weight of 436.32 g/mol. Its IUPAC name is dilithium;(3S)-4-[2-[2-(4-fluorophenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]ethenyl-oxidophosphoryl]-3-hydroxybutanoate.

Molecular Properties

Compound Namedilithium;(3S)-4-[2-[2-(4-fluorophenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]ethenyl-oxidophosphoryl]-3-hydroxybutanoate
PubChem CID67925065
Molecular FormulaC22H28FLi2O5P
Molecular Weight436.32 g/mol
Exact Mass436.20
IUPAC Namedilithium;(3S)-4-[2-[2-(4-fluorophenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]ethenyl-oxidophosphoryl]-3-hydroxybutanoate
SMILESCC1(C)CC(c2ccc(F)cc2)=C(C=CP(=O)([O-])C[C@@H](O)CC(=O)[O-])C(C)(C)C1.[Li+].[Li+]
InChIInChI=1S/C22H30FO5P.2Li/c1-21(2)12-18(15-5-7-16(23)8-6-15)19(22(3,4)14-21)9-10-29(27,28)13-17(24)11-20(25)26;;/h5-10,17,24H,11-14H2,1-4H3,(H,25,26)(H,27,28);;/q;2*+1/p-2/t17-;;/m0../s1
InChIKeyCCDUXZMQFUWZPC-RMRYJAPISA-L
XLogP-2.91
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.32
LogP ≤ 5-2.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-7-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]-3,5-dihydroxyhept-6-enoate
CID 14677873
(E)-7-[9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl]-3,5-dihydroxyhept-6-enoic acid
CID 19887526
(E,3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]-3,5-dihydroxyhept-6-enoic acid
CID 22847687
disodium;(E)-7-[5-[(E)-6-carboxylato-3,5-dihydroxyhex-1-enyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 14498223
8-(4-fluorophenyl)-9-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-3,3,10,10-tetramethylspiro[5.5]undec-8-ene-1,5-dione
CID 67938574
dilithium bis((3S)-4-[2-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoate)
CID 139606091
(4S,6R)-6-[2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
CID 67921471
6-[2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
CID 67925933
(4S,6R)-6-[2-[8-(4-fluorophenyl)-10,10-dimethyl-1,5-dithiaspiro[5.5]undec-8-en-9-yl]ethenyl]-4-hydroxyoxan-2-one
CID 173367343
[4-[2-(4-fluorophenyl)-4,4-dimethylcyclopenten-1-yl]phenyl]methanesulfinic acid
CID 174470442
5-(4-fluorophenyl)sulfanyl-3-hydroxypentanoate
CID 22646099
sodium (E,3S,5R)-7-[1-ethyl-3-(4-fluorophenyl)indol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 76963097

Frequently Asked Questions

What is the IUPAC name of dilithium;(3S)-4-[2-[2-(4-fluorophenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]ethenyl-oxidophosphoryl]-3-hydroxybutanoate?
The IUPAC name of dilithium;(3S)-4-[2-[2-(4-fluorophenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]ethenyl-oxidophosphoryl]-3-hydroxybutanoate (CID 67925065) is dilithium;(3S)-4-[2-[2-(4-fluorophenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]ethenyl-oxidophosphoryl]-3-hydroxybutanoate.
What is the SMILES notation for dilithium;(3S)-4-[2-[2-(4-fluorophenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]ethenyl-oxidophosphoryl]-3-hydroxybutanoate?
The canonical SMILES for dilithium;(3S)-4-[2-[2-(4-fluorophenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]ethenyl-oxidophosphoryl]-3-hydroxybutanoate is CC1(C)CC(c2ccc(F)cc2)=C(C=CP(=O)([O-])C[C@@H](O)CC(=O)[O-])C(C)(C)C1.[Li+].[Li+].
What is the InChIKey of dilithium;(3S)-4-[2-[2-(4-fluorophenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]ethenyl-oxidophosphoryl]-3-hydroxybutanoate?
The InChIKey is CCDUXZMQFUWZPC-RMRYJAPISA-L. The full InChI is InChI=1S/C22H30FO5P.2Li/c1-21(2)12-18(15-5-7-16(23)8-6-15)19(22(3,4)14-21)9-10-29(27,28)13-17(24)11-20(25)26;;/h5-10,17,24H,11-14H2,1-4H3,(H,25,26)(H,27,28);;/q;2*+1/p-2/t17-;;/m0../s1.
What are the key properties of dilithium;(3S)-4-[2-[2-(4-fluorophenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]ethenyl-oxidophosphoryl]-3-hydroxybutanoate?
dilithium;(3S)-4-[2-[2-(4-fluorophenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]ethenyl-oxidophosphoryl]-3-hydroxybutanoate has a molecular weight of 436.32 g/mol, XLogP of -2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;(3S)-4-[2-[2-(4-fluorophenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]ethenyl-oxidophosphoryl]-3-hydroxybutanoate is sourced from PubChem (CID 67925065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).