(Z)-7-[(1R,2R,3R)-2-[(3S)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid

C23H30O7 — CID 70591020

IUPAC(Z)-7-[(1R,2R,3R)-2-[(3S)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1CC[C@H](O)[C@@H]1OCc2ccccc2O1
InChIInChI=1S/C23H30O7/c24-18(23-29-14-15-7-5-6-9-21(15)30-23)12-11-17-16(19(25)13-20(17)26)8-3-1-2-4-10-22(27)28/h1,3,5-7,9,16-18,20,23-24,26H,2,4,8,10-14H2,(H,27,28)/b3-1-/t16-,17-,18+,20-,23-/m1/s1
InChIKeyPOBMNBIUOYAFQM-ZFYQTREVSA-N
MW418.49 g/mol
LogP2.83
Rot. Bonds10

About (Z)-7-[(1R,2R,3R)-2-[(3S)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R,3R)-2-[(3S)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 70591020) has the molecular formula C23H30O7 and a molecular weight of 418.49 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R)-2-[(3S)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R)-2-[(3S)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID70591020
Molecular FormulaC23H30O7
Molecular Weight418.49 g/mol
Exact Mass418.20
IUPAC Name(Z)-7-[(1R,2R,3R)-2-[(3S)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1CC[C@H](O)[C@@H]1OCc2ccccc2O1
InChIInChI=1S/C23H30O7/c24-18(23-29-14-15-7-5-6-9-21(15)30-23)12-11-17-16(19(25)13-20(17)26)8-3-1-2-4-10-22(27)28/h1,3,5-7,9,16-18,20,23-24,26H,2,4,8,10-14H2,(H,27,28)/b3-1-/t16-,17-,18+,20-,23-/m1/s1
InChIKeyPOBMNBIUOYAFQM-ZFYQTREVSA-N
XLogP2.83
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.83
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 (Z)-7-[(1R,2R,3R)-2-[(3S)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid with MolForge

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Related Compounds

7-[(1R,2R,3R,5S)-2-[(3S)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 22811918
(Z)-7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoctyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 95065586
7-[(1R,2R,3R,5S)-2-[(3R)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxyprop-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 57011257
7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 67000347
7-[(1R,2R,3R)-2-[5-(2,3-dihydro-1H-inden-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 67000496
7-[(1R,2R,3R)-2-[(E,3R)-3-(4H-1,3-benzodioxin-2-yl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 70590318
(Z)-7-[(1R,3R)-2-[(E,3R)-3-[(2R)-3,4-dihydro-2H-chromen-2-yl]-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 71450882
7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(phenoxymethyl)cyclopentyl]hept-5-enoic acid
CID 67527571
7-[(1R,2R,5S)-2-[6-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyhex-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
CID 67000922
7-[(1R,2R,3R,5S)-2-[(3R)-3-(4H-1,3-benzodioxin-2-yl)-3-(oxan-2-yloxy)propyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 57255292
7-[3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid
CID 4307039
(Z)-7-[(1R,2R,3R)-3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid
CID 5280711

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R)-2-[(3S)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3R)-2-[(3S)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid (CID 70591020) is (Z)-7-[(1R,2R,3R)-2-[(3S)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R)-2-[(3S)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R)-2-[(3S)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1CC[C@H](O)[C@@H]1OCc2ccccc2O1.
What is the InChIKey of (Z)-7-[(1R,2R,3R)-2-[(3S)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is POBMNBIUOYAFQM-ZFYQTREVSA-N. The full InChI is InChI=1S/C23H30O7/c24-18(23-29-14-15-7-5-6-9-21(15)30-23)12-11-17-16(19(25)13-20(17)26)8-3-1-2-4-10-22(27)28/h1,3,5-7,9,16-18,20,23-24,26H,2,4,8,10-14H2,(H,27,28)/b3-1-/t16-,17-,18+,20-,23-/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,3R)-2-[(3S)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3R)-2-[(3S)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 418.49 g/mol, XLogP of 2.83, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R)-2-[(3S)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 70591020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).