(E,4S)-4-hydroxy-4-[(1R,2S,4R)-4-hydroxy-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid

C16H26O5 — CID 170989705

IUPAC(E,4S)-4-hydroxy-4-[(1R,2S,4R)-4-hydroxy-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid
SMILESC[C@H](O)CCC/C=C/[C@@H]1C[C@@H](O)C[C@H]1[C@@H](O)/C=C/C(=O)O
InChIInChI=1S/C16H26O5/c1-11(17)5-3-2-4-6-12-9-13(18)10-14(12)15(19)7-8-16(20)21/h4,6-8,11-15,17-19H,2-3,5,9-10H2,1H3,(H,20,21)/b6-4+,8-7+/t11-,12+,13+,14+,15-/m0/s1
InChIKeyJFMRAARESGPLQF-NFRDPRHHSA-N
MW298.38 g/mol
LogP1.48
Rot. Bonds8

About (E,4S)-4-hydroxy-4-[(1R,2S,4R)-4-hydroxy-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid

(E,4S)-4-hydroxy-4-[(1R,2S,4R)-4-hydroxy-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid (PubChem CID 170989705) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is (E,4S)-4-hydroxy-4-[(1R,2S,4R)-4-hydroxy-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid.

Molecular Properties

Compound Name(E,4S)-4-hydroxy-4-[(1R,2S,4R)-4-hydroxy-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid
PubChem CID170989705
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name(E,4S)-4-hydroxy-4-[(1R,2S,4R)-4-hydroxy-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid
SMILESC[C@H](O)CCC/C=C/[C@@H]1C[C@@H](O)C[C@H]1[C@@H](O)/C=C/C(=O)O
InChIInChI=1S/C16H26O5/c1-11(17)5-3-2-4-6-12-9-13(18)10-14(12)15(19)7-8-16(20)21/h4,6-8,11-15,17-19H,2-3,5,9-10H2,1H3,(H,20,21)/b6-4+,8-7+/t11-,12+,13+,14+,15-/m0/s1
InChIKeyJFMRAARESGPLQF-NFRDPRHHSA-N
XLogP1.48
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.48
H-Bond Donors ≤ 54
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

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CID 5287620
1,6,7,8,9,11a,12,13,14,14a-Decahydro-1,13-dihydroxy-6-methyl-4H-cyclopent[f]oxacyclotridecin-4-one
CID 5351204
(1R,2E,7R,10E,12S,13S,15R)-12,15-dihydroxy-7-methyl-8-oxabicyclo[11.3.0]hexadeca-2,10-dien-9-one
CID 5352004
(2E,10E)-12,15-dihydroxy-7-methyl-8-oxabicyclo[11.3.0]hexadeca-2,10-dien-9-one
CID 5362868
[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] acetate
CID 10245570
(2E,7S,10E,12R,13R,15S)-12,15-Dihydroxy-7-Methyl-8-Oxabicyclo(11.3.0)Hexadeca-2,10-Dien-9-One
CID 6436187
2,3-Dinor-8-iso-PGF2alpha
CID 9548881
(2R,3E,7S,11E,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 6364669
(1R,2R,3E,11E,13S,15S)-2,15-dihydroxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 45029415
11-Deoxy-pgf2alpha
CID 5283079
11-Deoxy prostaglandin F2beta
CID 16061096
[(1R,2R,3E,7S,11E,13S,15S)-2-acetyloxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] acetate
CID 10248212

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-hydroxy-4-[(1R,2S,4R)-4-hydroxy-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid?
The IUPAC name of (E,4S)-4-hydroxy-4-[(1R,2S,4R)-4-hydroxy-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid (CID 170989705) is (E,4S)-4-hydroxy-4-[(1R,2S,4R)-4-hydroxy-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid.
What is the SMILES notation for (E,4S)-4-hydroxy-4-[(1R,2S,4R)-4-hydroxy-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid?
The canonical SMILES for (E,4S)-4-hydroxy-4-[(1R,2S,4R)-4-hydroxy-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid is C[C@H](O)CCC/C=C/[C@@H]1C[C@@H](O)C[C@H]1[C@@H](O)/C=C/C(=O)O.
What is the InChIKey of (E,4S)-4-hydroxy-4-[(1R,2S,4R)-4-hydroxy-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid?
The InChIKey is JFMRAARESGPLQF-NFRDPRHHSA-N. The full InChI is InChI=1S/C16H26O5/c1-11(17)5-3-2-4-6-12-9-13(18)10-14(12)15(19)7-8-16(20)21/h4,6-8,11-15,17-19H,2-3,5,9-10H2,1H3,(H,20,21)/b6-4+,8-7+/t11-,12+,13+,14+,15-/m0/s1.
What are the key properties of (E,4S)-4-hydroxy-4-[(1R,2S,4R)-4-hydroxy-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid?
(E,4S)-4-hydroxy-4-[(1R,2S,4R)-4-hydroxy-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid has a molecular weight of 298.38 g/mol, XLogP of 1.48, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-hydroxy-4-[(1R,2S,4R)-4-hydroxy-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid is sourced from PubChem (CID 170989705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).