(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-phosphanyloxyhexyl]cyclopentyl]hept-5-enoic acid

C18H33O5P — CID 90717045

IUPAC(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-phosphanyloxyhexyl]cyclopentyl]hept-5-enoic acid
SMILESCCC[C@@H](CC[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O)OP
InChIInChI=1S/C18H33O5P/c1-2-7-13(23-24)10-11-15-14(16(19)12-17(15)20)8-5-3-4-6-9-18(21)22/h3,5,13-17,19-20H,2,4,6-12,24H2,1H3,(H,21,22)/b5-3-/t13-,14+,15+,16-,17+/m0/s1
InChIKeyNHQASWPBVAPKOS-KXBARXQLSA-N
MW360.43 g/mol
LogP3.30
Rot. Bonds12

About (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-phosphanyloxyhexyl]cyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-phosphanyloxyhexyl]cyclopentyl]hept-5-enoic acid (PubChem CID 90717045) has the molecular formula C18H33O5P and a molecular weight of 360.43 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-phosphanyloxyhexyl]cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-phosphanyloxyhexyl]cyclopentyl]hept-5-enoic acid
PubChem CID90717045
Molecular FormulaC18H33O5P
Molecular Weight360.43 g/mol
Exact Mass360.21
IUPAC Name(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-phosphanyloxyhexyl]cyclopentyl]hept-5-enoic acid
SMILESCCC[C@@H](CC[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O)OP
InChIInChI=1S/C18H33O5P/c1-2-7-13(23-24)10-11-15-14(16(19)12-17(15)20)8-5-3-4-6-9-18(21)22/h3,5,13-17,19-20H,2,4,6-12,24H2,1H3,(H,21,22)/b5-3-/t13-,14+,15+,16-,17+/m0/s1
InChIKeyNHQASWPBVAPKOS-KXBARXQLSA-N
XLogP3.30
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)-3,5-dihydroxy-2-[(3R)-5-phenyl-3-phosphanyloxypentyl]cyclopentyl]hept-5-enoic acid
CID 91159489
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxydecyl]cyclopentyl]hept-5-enoic acid
CID 70827516
(E)-7-[3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoic acid
CID 5354032
(Z)-7-[(1R,2R,3R,5S)-2-[(3R)-3-ethoxycarbonyloxy-5-phenylpentyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 166838067
(Z)-9-[(1R,2R,3R,5R)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoic acid
CID 70148677
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoic acid;dihydrochloride
CID 138503362
(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
(Z)-7-[(1R,2R,3R,5S)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 67703199
CID 59963400
CID 59963400
7-[(1R,2R)-2-[4-(3-chlorophenoxy)-3-phosphanyloxybutyl]-5-hydroxy-3-phosphanyloxycyclopentyl]hept-5-enoic acid
CID 91238946
(Z)-7-[3,5-dihydroxy-2-(1-hydroxyoctyl)cyclopentyl]hept-5-enoic acid
CID 70636407
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-oct-3-enyl]cyclopentyl]hept-5-enoate
CID 67721476

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-phosphanyloxyhexyl]cyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-phosphanyloxyhexyl]cyclopentyl]hept-5-enoic acid (CID 90717045) is (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-phosphanyloxyhexyl]cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-phosphanyloxyhexyl]cyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-phosphanyloxyhexyl]cyclopentyl]hept-5-enoic acid is CCC[C@@H](CC[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O)OP.
What is the InChIKey of (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-phosphanyloxyhexyl]cyclopentyl]hept-5-enoic acid?
The InChIKey is NHQASWPBVAPKOS-KXBARXQLSA-N. The full InChI is InChI=1S/C18H33O5P/c1-2-7-13(23-24)10-11-15-14(16(19)12-17(15)20)8-5-3-4-6-9-18(21)22/h3,5,13-17,19-20H,2,4,6-12,24H2,1H3,(H,21,22)/b5-3-/t13-,14+,15+,16-,17+/m0/s1.
What are the key properties of (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-phosphanyloxyhexyl]cyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-phosphanyloxyhexyl]cyclopentyl]hept-5-enoic acid has a molecular weight of 360.43 g/mol, XLogP of 3.30, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-phosphanyloxyhexyl]cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 90717045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).