(2R,3R,4R)-4-hydroxy-2-[(E)-8-hydroxy-7-oxooct-2-enyl]-3-[(E)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentan-1-one

C23H30O6 — CID 6439523

IUPAC(2R,3R,4R)-4-hydroxy-2-[(E)-8-hydroxy-7-oxooct-2-enyl]-3-[(E)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentan-1-one
SMILESO=C(CO)CCC/C=C/C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/C(O)COc1ccccc1
InChIInChI=1S/C23H30O6/c24-15-17(25)8-4-1-2-7-11-20-21(23(28)14-22(20)27)13-12-18(26)16-29-19-9-5-3-6-10-19/h2-3,5-7,9-10,12-13,18,20-21,23-24,26,28H,1,4,8,11,14-16H2/b7-2+,13-12+/t18?,20-,21-,23-/m1/s1
InChIKeyIWENRSIKXBDZOT-AWVDFVQYSA-N
MW402.49 g/mol
LogP2.23
Rot. Bonds12

About (2R,3R,4R)-4-hydroxy-2-[(E)-8-hydroxy-7-oxooct-2-enyl]-3-[(E)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentan-1-one

(2R,3R,4R)-4-hydroxy-2-[(E)-8-hydroxy-7-oxooct-2-enyl]-3-[(E)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentan-1-one (PubChem CID 6439523) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is (2R,3R,4R)-4-hydroxy-2-[(E)-8-hydroxy-7-oxooct-2-enyl]-3-[(E)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentan-1-one.

Molecular Properties

Compound Name(2R,3R,4R)-4-hydroxy-2-[(E)-8-hydroxy-7-oxooct-2-enyl]-3-[(E)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentan-1-one
PubChem CID6439523
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Name(2R,3R,4R)-4-hydroxy-2-[(E)-8-hydroxy-7-oxooct-2-enyl]-3-[(E)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentan-1-one
SMILESO=C(CO)CCC/C=C/C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/C(O)COc1ccccc1
InChIInChI=1S/C23H30O6/c24-15-17(25)8-4-1-2-7-11-20-21(23(28)14-22(20)27)13-12-18(26)16-29-19-9-5-3-6-10-19/h2-3,5-7,9-10,12-13,18,20-21,23-24,26,28H,1,4,8,11,14-16H2/b7-2+,13-12+/t18?,20-,21-,23-/m1/s1
InChIKeyIWENRSIKXBDZOT-AWVDFVQYSA-N
XLogP2.23
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R,4R)-4-hydroxy-2-[(E)-8-hydroxy-7-oxooct-2-enyl]-3-[(E)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentan-1-one with MolForge

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Launch Full Analysis

Related Compounds

Enprostil
CID 9978336
Fenprostalene
CID 72734332
MB-28767
CID 5311223
16-phenoxy tetranor Prostaglandin F2alpha
CID 5311234
16-phenoxy tetranor Prostaglandin E2
CID 13174090
7-[3,5-Dihydroxy-2-(3-hydroxy-4-phenoxy-butyl)-cyclopentyl]-heptanoic acid
CID 15486805
4-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
CID 68747472
3-[(2R,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-2-yl]propanoic acid
CID 68749474
5-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]pentanoic acid
CID 68751402
3-[(2S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-2-yl]propanoic acid
CID 68785185
Flunoprost
CID 6917916
6-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]hexanoic acid
CID 134144861

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-4-hydroxy-2-[(E)-8-hydroxy-7-oxooct-2-enyl]-3-[(E)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentan-1-one?
The IUPAC name of (2R,3R,4R)-4-hydroxy-2-[(E)-8-hydroxy-7-oxooct-2-enyl]-3-[(E)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentan-1-one (CID 6439523) is (2R,3R,4R)-4-hydroxy-2-[(E)-8-hydroxy-7-oxooct-2-enyl]-3-[(E)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentan-1-one.
What is the SMILES notation for (2R,3R,4R)-4-hydroxy-2-[(E)-8-hydroxy-7-oxooct-2-enyl]-3-[(E)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentan-1-one?
The canonical SMILES for (2R,3R,4R)-4-hydroxy-2-[(E)-8-hydroxy-7-oxooct-2-enyl]-3-[(E)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentan-1-one is O=C(CO)CCC/C=C/C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/C(O)COc1ccccc1.
What is the InChIKey of (2R,3R,4R)-4-hydroxy-2-[(E)-8-hydroxy-7-oxooct-2-enyl]-3-[(E)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentan-1-one?
The InChIKey is IWENRSIKXBDZOT-AWVDFVQYSA-N. The full InChI is InChI=1S/C23H30O6/c24-15-17(25)8-4-1-2-7-11-20-21(23(28)14-22(20)27)13-12-18(26)16-29-19-9-5-3-6-10-19/h2-3,5-7,9-10,12-13,18,20-21,23-24,26,28H,1,4,8,11,14-16H2/b7-2+,13-12+/t18?,20-,21-,23-/m1/s1.
What are the key properties of (2R,3R,4R)-4-hydroxy-2-[(E)-8-hydroxy-7-oxooct-2-enyl]-3-[(E)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentan-1-one?
(2R,3R,4R)-4-hydroxy-2-[(E)-8-hydroxy-7-oxooct-2-enyl]-3-[(E)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentan-1-one has a molecular weight of 402.49 g/mol, XLogP of 2.23, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-4-hydroxy-2-[(E)-8-hydroxy-7-oxooct-2-enyl]-3-[(E)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentan-1-one is sourced from PubChem (CID 6439523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).