7-[(1R,2R,3S)-3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)-5-oxocyclopentyl]hepta-4,5-dienoic acid

C22H26O6 — CID 88722768

IUPAC7-[(1R,2R,3S)-3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)-5-oxocyclopentyl]hepta-4,5-dienoic acid
SMILESO=C(O)CCC=C=CC[C@H]1C(=O)C[C@H](O)[C@@H]1C=CC(O)COc1ccccc1
InChIInChI=1S/C22H26O6/c23-16(15-28-17-8-4-3-5-9-17)12-13-19-18(20(24)14-21(19)25)10-6-1-2-7-11-22(26)27/h2-6,8-9,12-13,16,18-19,21,23,25H,7,10-11,14-15H2,(H,26,27)/t1?,16?,18-,19-,21+/m1/s1
InChIKeyBIFFPOIGTAQJKR-RTAFYLCTSA-N
MW386.44 g/mol
LogP2.51
Rot. Bonds10

About 7-[(1R,2R,3S)-3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)-5-oxocyclopentyl]hepta-4,5-dienoic acid

7-[(1R,2R,3S)-3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)-5-oxocyclopentyl]hepta-4,5-dienoic acid (PubChem CID 88722768) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is 7-[(1R,2R,3S)-3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)-5-oxocyclopentyl]hepta-4,5-dienoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3S)-3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)-5-oxocyclopentyl]hepta-4,5-dienoic acid
PubChem CID88722768
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name7-[(1R,2R,3S)-3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)-5-oxocyclopentyl]hepta-4,5-dienoic acid
SMILESO=C(O)CCC=C=CC[C@H]1C(=O)C[C@H](O)[C@@H]1C=CC(O)COc1ccccc1
InChIInChI=1S/C22H26O6/c23-16(15-28-17-8-4-3-5-9-17)12-13-19-18(20(24)14-21(19)25)10-6-1-2-7-11-22(26)27/h2-6,8-9,12-13,16,18-19,21,23,25H,7,10-11,14-15H2,(H,26,27)/t1?,16?,18-,19-,21+/m1/s1
InChIKeyBIFFPOIGTAQJKR-RTAFYLCTSA-N
XLogP2.51
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienoate
CID 54207505
(Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35022040
methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hepta-4,5-dienoate
CID 139594458
methyl 7-[3,5-dihydroxy-2-[(E)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hepta-4,5-dienoate
CID 13362237
(Z)-7-[(1R,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 70547495
methyl 2-[[7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]-5-oxoheptanoyl]amino]acetate
CID 67896078
7-[(1R,2R)-2-[(E)-4-(4-methylphenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hepta-4,5-dienoic acid
CID 88643364
7-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]hepta-4,5-dienoic acid
CID 88627155
(4Z,7Z,10Z)-12-[(1S,2S,3S)-3-hydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]dodeca-4,7,10-trienoic acid
CID 131840705
(4Z,7Z,10Z)-12-[(1R,2S,3S)-3-hydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]dodeca-4,7,10-trienoic acid
CID 131840703
(4S,5S)-5-hydroxy-4-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 177418711
(4Z,7Z,10Z)-12-[(1R,2S,3R)-3-hydroxy-2-[(E,3R)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]dodeca-4,7,10-trienoic acid
CID 131840707

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3S)-3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)-5-oxocyclopentyl]hepta-4,5-dienoic acid?
The IUPAC name of 7-[(1R,2R,3S)-3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)-5-oxocyclopentyl]hepta-4,5-dienoic acid (CID 88722768) is 7-[(1R,2R,3S)-3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)-5-oxocyclopentyl]hepta-4,5-dienoic acid.
What is the SMILES notation for 7-[(1R,2R,3S)-3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)-5-oxocyclopentyl]hepta-4,5-dienoic acid?
The canonical SMILES for 7-[(1R,2R,3S)-3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)-5-oxocyclopentyl]hepta-4,5-dienoic acid is O=C(O)CCC=C=CC[C@H]1C(=O)C[C@H](O)[C@@H]1C=CC(O)COc1ccccc1.
What is the InChIKey of 7-[(1R,2R,3S)-3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)-5-oxocyclopentyl]hepta-4,5-dienoic acid?
The InChIKey is BIFFPOIGTAQJKR-RTAFYLCTSA-N. The full InChI is InChI=1S/C22H26O6/c23-16(15-28-17-8-4-3-5-9-17)12-13-19-18(20(24)14-21(19)25)10-6-1-2-7-11-22(26)27/h2-6,8-9,12-13,16,18-19,21,23,25H,7,10-11,14-15H2,(H,26,27)/t1?,16?,18-,19-,21+/m1/s1.
What are the key properties of 7-[(1R,2R,3S)-3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)-5-oxocyclopentyl]hepta-4,5-dienoic acid?
7-[(1R,2R,3S)-3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)-5-oxocyclopentyl]hepta-4,5-dienoic acid has a molecular weight of 386.44 g/mol, XLogP of 2.51, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3S)-3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)-5-oxocyclopentyl]hepta-4,5-dienoic acid is sourced from PubChem (CID 88722768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).