sodium [(E)-6-[2-[(E)-5-(2-fluorophenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hex-4-enyl]-methylphosphinate

C23H33FNaO5P — CID 18721667

IUPACsodium [(E)-6-[2-[(E)-5-(2-fluorophenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hex-4-enyl]-methylphosphinate
SMILESCP(=O)([O-])CCC/C=C/CC1C(O)CC(O)C1/C=C/C(O)CCc1ccccc1F.[Na+]
InChIInChI=1S/C23H34FO5P.Na/c1-30(28,29)15-7-3-2-4-9-19-20(23(27)16-22(19)26)14-13-18(25)12-11-17-8-5-6-10-21(17)24;/h2,4-6,8,10,13-14,18-20,22-23,25-27H,3,7,9,11-12,15-16H2,1H3,(H,28,29);/q;+1/p-1/b4-2+,14-13+;
InChIKeyRNAOBJBLYMLWKU-HURWLIPGSA-M
MW462.47 g/mol
LogP0.03
Rot. Bonds11

About sodium [(E)-6-[2-[(E)-5-(2-fluorophenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hex-4-enyl]-methylphosphinate

sodium [(E)-6-[2-[(E)-5-(2-fluorophenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hex-4-enyl]-methylphosphinate (PubChem CID 18721667) has the molecular formula C23H33FNaO5P and a molecular weight of 462.47 g/mol. Its IUPAC name is sodium [(E)-6-[2-[(E)-5-(2-fluorophenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hex-4-enyl]-methylphosphinate.

Molecular Properties

Compound Namesodium [(E)-6-[2-[(E)-5-(2-fluorophenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hex-4-enyl]-methylphosphinate
PubChem CID18721667
Molecular FormulaC23H33FNaO5P
Molecular Weight462.47 g/mol
Exact Mass462.19
IUPAC Namesodium [(E)-6-[2-[(E)-5-(2-fluorophenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hex-4-enyl]-methylphosphinate
SMILESCP(=O)([O-])CCC/C=C/CC1C(O)CC(O)C1/C=C/C(O)CCc1ccccc1F.[Na+]
InChIInChI=1S/C23H34FO5P.Na/c1-30(28,29)15-7-3-2-4-9-19-20(23(27)16-22(19)26)14-13-18(25)12-11-17-8-5-6-10-21(17)24;/h2,4-6,8,10,13-14,18-20,22-23,25-27H,3,7,9,11-12,15-16H2,1H3,(H,28,29);/q;+1/p-1/b4-2+,14-13+;
InChIKeyRNAOBJBLYMLWKU-HURWLIPGSA-M
XLogP0.03
TPSA100.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[(1R,2R,3R,5S)-2-[(3S)-5-(2-fluorophenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 91224090
(Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 91885972
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enamide
CID 134688569
(E)-8-[3,5-dihydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-1-hydroxyoct-6-en-2-one
CID 22628718
7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 123932006
sodium;actinium;6-[3,5-dihydroxy-2-(3-hydroxy-5-phenoxypentyl)cyclopentyl]hexyl-methylphosphinate;4-[(Z)-6-[ethoxy(methyl)phosphoryl]hex-2-enyl]-5-[(E)-3-hydroxy-5-phenoxypent-1-enyl]cyclopentane-1,3-diol
CID 161247311
propan-2-yl (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 56845829
(Z)-7-[(1R,3R,5S)-2-[(E,3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 70901928
N-(cyclopropylmethyl)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-enamide
CID 53393950
(Z)-7-[(1R,2R,5S)-2-[(E,3S)-5-(2-chloro-5-methylthiophen-3-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide
CID 158305663
(E)-7-[2-[(E)-5-(2,5-dichlorothiophen-3-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 20698846
(E)-7-[(1R,2R)-3,5-dihydroxy-2-[(1E)-3-hydroxyocta-1,7-dienyl]cyclopentyl]hept-5-enoic acid
CID 70567436

Frequently Asked Questions

What is the IUPAC name of sodium [(E)-6-[2-[(E)-5-(2-fluorophenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hex-4-enyl]-methylphosphinate?
The IUPAC name of sodium [(E)-6-[2-[(E)-5-(2-fluorophenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hex-4-enyl]-methylphosphinate (CID 18721667) is sodium [(E)-6-[2-[(E)-5-(2-fluorophenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hex-4-enyl]-methylphosphinate.
What is the SMILES notation for sodium [(E)-6-[2-[(E)-5-(2-fluorophenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hex-4-enyl]-methylphosphinate?
The canonical SMILES for sodium [(E)-6-[2-[(E)-5-(2-fluorophenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hex-4-enyl]-methylphosphinate is CP(=O)([O-])CCC/C=C/CC1C(O)CC(O)C1/C=C/C(O)CCc1ccccc1F.[Na+].
What is the InChIKey of sodium [(E)-6-[2-[(E)-5-(2-fluorophenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hex-4-enyl]-methylphosphinate?
The InChIKey is RNAOBJBLYMLWKU-HURWLIPGSA-M. The full InChI is InChI=1S/C23H34FO5P.Na/c1-30(28,29)15-7-3-2-4-9-19-20(23(27)16-22(19)26)14-13-18(25)12-11-17-8-5-6-10-21(17)24;/h2,4-6,8,10,13-14,18-20,22-23,25-27H,3,7,9,11-12,15-16H2,1H3,(H,28,29);/q;+1/p-1/b4-2+,14-13+;.
What are the key properties of sodium [(E)-6-[2-[(E)-5-(2-fluorophenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hex-4-enyl]-methylphosphinate?
sodium [(E)-6-[2-[(E)-5-(2-fluorophenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hex-4-enyl]-methylphosphinate has a molecular weight of 462.47 g/mol, XLogP of 0.03, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(E)-6-[2-[(E)-5-(2-fluorophenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hex-4-enyl]-methylphosphinate is sourced from PubChem (CID 18721667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).