2-hydroxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate

C26H40O6 — CID 70946574

IUPAC2-hydroxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
SMILESCC(O)COC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C26H40O6/c1-19(27)18-32-26(31)12-8-3-2-7-11-22-23(25(30)17-24(22)29)16-15-21(28)14-13-20-9-5-4-6-10-20/h2,4-7,9-10,19,21-25,27-30H,3,8,11-18H2,1H3/b7-2-/t19?,21-,22+,23+,24-,25+/m0/s1
InChIKeyRHTAXXXTMNRLGY-ZTQMUOQTSA-N
MW448.60 g/mol
LogP3.16
Rot. Bonds14

About 2-hydroxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate

2-hydroxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate (PubChem CID 70946574) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is 2-hydroxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Name2-hydroxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
PubChem CID70946574
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Name2-hydroxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
SMILESCC(O)COC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C26H40O6/c1-19(27)18-32-26(31)12-8-3-2-7-11-22-23(25(30)17-24(22)29)16-15-21(28)14-13-20-9-5-4-6-10-20/h2,4-7,9-10,19,21-25,27-30H,3,8,11-18H2,1H3/b7-2-/t19?,21-,22+,23+,24-,25+/m0/s1
InChIKeyRHTAXXXTMNRLGY-ZTQMUOQTSA-N
XLogP3.16
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propyl (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
CID 21057375
2-[2-[2-[(Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxyethoxy]ethoxy]ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 157026745
[3-hydroxy-2-(hydroxymethyl)propanoyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 90141827
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoic acid;dihydrochloride
CID 138503362
acetic acid;2-(diethylamino)ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 24856666
4-nitrooxybutyl (Z)-7-[(1S,2R,3S,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
CID 68599432
[2-[(dihydroxyamino)oxymethyl]phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70669118
[2-(nitrooxymethyl)phenyl]methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 91064318
propan-2-yl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate
CID 59962083
propan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate
CID 90821985
6-nitrooxyhexyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 11353146
4-[(Z)-hept-2-enyl]-5-(3-hydroxy-5-phenylpentyl)cyclopentane-1,3-diol
CID 91525648

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?
The IUPAC name of 2-hydroxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate (CID 70946574) is 2-hydroxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for 2-hydroxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for 2-hydroxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate is CC(O)COC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O.
What is the InChIKey of 2-hydroxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?
The InChIKey is RHTAXXXTMNRLGY-ZTQMUOQTSA-N. The full InChI is InChI=1S/C26H40O6/c1-19(27)18-32-26(31)12-8-3-2-7-11-22-23(25(30)17-24(22)29)16-15-21(28)14-13-20-9-5-4-6-10-20/h2,4-7,9-10,19,21-25,27-30H,3,8,11-18H2,1H3/b7-2-/t19?,21-,22+,23+,24-,25+/m0/s1.
What are the key properties of 2-hydroxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?
2-hydroxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate has a molecular weight of 448.60 g/mol, XLogP of 3.16, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 70946574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).