methyl (Z)-7-[(2R)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoate

C21H37F2O5P — CID 59944034

IUPACmethyl (Z)-7-[(2R)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoate
SMILESCCCCC(F)(F)C(O)CC[C@H]1C(OP)CC(O)C1C/C=C\CCCC(=O)OC
InChIInChI=1S/C21H37F2O5P/c1-3-4-13-21(22,23)19(25)12-11-16-15(17(24)14-18(16)28-29)9-7-5-6-8-10-20(26)27-2/h5,7,15-19,24-25H,3-4,6,8-14,29H2,1-2H3/b7-5-/t15?,16-,17?,18?,19?/m1/s1
InChIKeyGDQIUFCUQQVPKF-BNFYDBSZSA-N
MW438.49 g/mol
LogP4.41
Rot. Bonds14

About methyl (Z)-7-[(2R)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoate

methyl (Z)-7-[(2R)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoate (PubChem CID 59944034) has the molecular formula C21H37F2O5P and a molecular weight of 438.49 g/mol. Its IUPAC name is methyl (Z)-7-[(2R)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(2R)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoate
PubChem CID59944034
Molecular FormulaC21H37F2O5P
Molecular Weight438.49 g/mol
Exact Mass438.23
IUPAC Namemethyl (Z)-7-[(2R)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoate
SMILESCCCCC(F)(F)C(O)CC[C@H]1C(OP)CC(O)C1C/C=C\CCCC(=O)OC
InChIInChI=1S/C21H37F2O5P/c1-3-4-13-21(22,23)19(25)12-11-16-15(17(24)14-18(16)28-29)9-7-5-6-8-10-20(26)27-2/h5,7,15-19,24-25H,3-4,6,8-14,29H2,1-2H3/b7-5-/t15?,16-,17?,18?,19?/m1/s1
InChIKeyGDQIUFCUQQVPKF-BNFYDBSZSA-N
XLogP4.41
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.41
H-Bond Donors ≤ 52
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'}

Analyze methyl (Z)-7-[(2R)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoate with MolForge

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Related Compounds

13,14-Dihydro-PGF2alpha
CID 5283080
(E)-7-[3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]hept-5-enoic acid
CID 6434009
methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoctyl]cyclopentyl]hept-5-enoate
CID 10451825
methyl (Z)-7-[(1S,2S,3R,5S)-2-fluoro-3,5-dihydroxy-2-[(3R)-3-hydroxyoctyl]cyclopentyl]hept-5-enoate
CID 24843992
methyl (Z)-7-[(1S,2S,3R,5S)-2-fluoro-3,5-dihydroxy-2-[(3S)-3-hydroxyoctyl]cyclopentyl]hept-5-enoate
CID 44380964
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoctyl]cyclopentyl]hept-5-enoate
CID 44461413
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxyoctyl]cyclopentyl]hept-5-enoate
CID 44461756
methyl (Z)-7-[(1R,2R,3R,5S)-2-(3,3-dimethoxyoctyl)-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 90674144
15-Fluoro-15-deoxyprostaglandin F2alpha
CID 6439375
18,19,20-trinor-17-cyclohexyl-13,14-dehydroprostaglandin F2alpha methyl ester
CID 6441878
7-[3,5-Dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]hept-5-enoic acid
CID 33799
13,14-dihydro-16,16-difluoro Prostaglandin F2alpha
CID 52224391

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(2R)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(2R)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoate (CID 59944034) is methyl (Z)-7-[(2R)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(2R)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(2R)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoate is CCCCC(F)(F)C(O)CC[C@H]1C(OP)CC(O)C1C/C=C\CCCC(=O)OC.
What is the InChIKey of methyl (Z)-7-[(2R)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoate?
The InChIKey is GDQIUFCUQQVPKF-BNFYDBSZSA-N. The full InChI is InChI=1S/C21H37F2O5P/c1-3-4-13-21(22,23)19(25)12-11-16-15(17(24)14-18(16)28-29)9-7-5-6-8-10-20(26)27-2/h5,7,15-19,24-25H,3-4,6,8-14,29H2,1-2H3/b7-5-/t15?,16-,17?,18?,19?/m1/s1.
What are the key properties of methyl (Z)-7-[(2R)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoate?
methyl (Z)-7-[(2R)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoate has a molecular weight of 438.49 g/mol, XLogP of 4.41, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(2R)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 59944034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).