7-[(1R,2R)-2-[4-(3-chlorophenoxy)-3-phosphanyloxybutyl]-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid

C22H33ClO6P2 — CID 91238946

IUPAC7-[(1R,2R)-2-[4-(3-chlorophenoxy)-3-phosphanyloxybutyl]-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@H]1C(O)CC(OP)[C@@H]1CCC(COc1cccc(Cl)c1)OP
InChIInChI=1S/C22H33ClO6P2/c23-15-6-5-7-16(12-15)27-14-17(28-30)10-11-19-18(20(24)13-21(19)29-31)8-3-1-2-4-9-22(25)26/h1,3,5-7,12,17-21,24H,2,4,8-11,13-14,30-31H2,(H,25,26)/t17?,18-,19-,20?,21?/m1/s1
InChIKeyLGNRTYXTXLMHOD-VAOVLXHWSA-N
MW490.90 g/mol
LogP5.05
Rot. Bonds14

About 7-[(1R,2R)-2-[4-(3-chlorophenoxy)-3-phosphanyloxybutyl]-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid

7-[(1R,2R)-2-[4-(3-chlorophenoxy)-3-phosphanyloxybutyl]-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid (PubChem CID 91238946) has the molecular formula C22H33ClO6P2 and a molecular weight of 490.90 g/mol. Its IUPAC name is 7-[(1R,2R)-2-[4-(3-chlorophenoxy)-3-phosphanyloxybutyl]-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-[4-(3-chlorophenoxy)-3-phosphanyloxybutyl]-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid
PubChem CID91238946
Molecular FormulaC22H33ClO6P2
Molecular Weight490.90 g/mol
Exact Mass490.14
IUPAC Name7-[(1R,2R)-2-[4-(3-chlorophenoxy)-3-phosphanyloxybutyl]-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@H]1C(O)CC(OP)[C@@H]1CCC(COc1cccc(Cl)c1)OP
InChIInChI=1S/C22H33ClO6P2/c23-15-6-5-7-16(12-15)27-14-17(28-30)10-11-19-18(20(24)13-21(19)29-31)8-3-1-2-4-9-22(25)26/h1,3,5-7,12,17-21,24H,2,4,8-11,13-14,30-31H2,(H,25,26)/t17?,18-,19-,20?,21?/m1/s1
InChIKeyLGNRTYXTXLMHOD-VAOVLXHWSA-N
XLogP5.05
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.90
LogP ≤ 55.05
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 7-[(1R,2R)-2-[4-(3-chlorophenoxy)-3-phosphanyloxybutyl]-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid with MolForge

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Related Compounds

(Z)-7-[(1R,2R)-5-hydroxy-3-phosphanyloxy-2-[3-phosphanyloxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]hept-5-enoic acid;trans-(2R,3R)-2-[(Z)-hept-2-enyl]-4-phosphanyloxy-3-[3-phosphanyloxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentan-1-ol
CID 91463705
(E)-7-[(1S,2R,3S,5R)-2-[(E,3S)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 124545003
(E)-7-[(1S,2S,3S,5R)-2-[(E,3S)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 102056227
7-[(1R,2R,3R,5S)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 68614225
(Z)-7-[(1S,2R,3R,5S)-2-[(2S)-3-(3-chlorophenoxy)-2-hydroxypropyl]sulfanyl-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 6438715
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-5-phenyl-3-phosphanyloxypentyl]cyclopentyl]hept-5-enoic acid
CID 91159489
1-(3-chlorophenoxy)but-3-en-2-ol;(Z)-7-(2,4-dihydroxycyclopentyl)hept-5-enoic acid
CID 177175760
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-(oxan-2-yloxy)-4-phenoxybutyl]cyclopentyl]hept-5-enoic acid
CID 70549129
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-phosphanyloxyhexyl]cyclopentyl]hept-5-enoic acid
CID 90717045
[4-(nitrooxymethyl)phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 11786661
[2-(nitrooxymethyl)phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 11215483
(E)-7-[(1S,2R,3R,5S)-2-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 166639185

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-2-[4-(3-chlorophenoxy)-3-phosphanyloxybutyl]-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R)-2-[4-(3-chlorophenoxy)-3-phosphanyloxybutyl]-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid (CID 91238946) is 7-[(1R,2R)-2-[4-(3-chlorophenoxy)-3-phosphanyloxybutyl]-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-[4-(3-chlorophenoxy)-3-phosphanyloxybutyl]-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R)-2-[4-(3-chlorophenoxy)-3-phosphanyloxybutyl]-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid is O=C(O)CCCC=CC[C@H]1C(O)CC(OP)[C@@H]1CCC(COc1cccc(Cl)c1)OP.
What is the InChIKey of 7-[(1R,2R)-2-[4-(3-chlorophenoxy)-3-phosphanyloxybutyl]-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid?
The InChIKey is LGNRTYXTXLMHOD-VAOVLXHWSA-N. The full InChI is InChI=1S/C22H33ClO6P2/c23-15-6-5-7-16(12-15)27-14-17(28-30)10-11-19-18(20(24)13-21(19)29-31)8-3-1-2-4-9-22(25)26/h1,3,5-7,12,17-21,24H,2,4,8-11,13-14,30-31H2,(H,25,26)/t17?,18-,19-,20?,21?/m1/s1.
What are the key properties of 7-[(1R,2R)-2-[4-(3-chlorophenoxy)-3-phosphanyloxybutyl]-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid?
7-[(1R,2R)-2-[4-(3-chlorophenoxy)-3-phosphanyloxybutyl]-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid has a molecular weight of 490.90 g/mol, XLogP of 5.05, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-2-[4-(3-chlorophenoxy)-3-phosphanyloxybutyl]-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 91238946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).