7-[(1R,2R,3R,5S)-2-[(3S)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid

C23H34O7 — CID 22811918

IUPAC7-[(1R,2R,3R,5S)-2-[(3S)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1[C@@H](CC[C@H](O)[C@@H]2OCc3ccccc3O2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C23H34O7/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/h5-7,9,16-20,23-26H,1-4,8,10-14H2,(H,27,28)/t16-,17-,18+,19+,20-,23-/m1/s1
InChIKeyYUDBFAILSQUJHR-TYUQVFQOSA-N
MW422.52 g/mol
LogP2.85
Rot. Bonds11

About 7-[(1R,2R,3R,5S)-2-[(3S)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid

7-[(1R,2R,3R,5S)-2-[(3S)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid (PubChem CID 22811918) has the molecular formula C23H34O7 and a molecular weight of 422.52 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-2-[(3S)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,5S)-2-[(3S)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid
PubChem CID22811918
Molecular FormulaC23H34O7
Molecular Weight422.52 g/mol
Exact Mass422.23
IUPAC Name7-[(1R,2R,3R,5S)-2-[(3S)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1[C@@H](CC[C@H](O)[C@@H]2OCc3ccccc3O2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C23H34O7/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/h5-7,9,16-20,23-26H,1-4,8,10-14H2,(H,27,28)/t16-,17-,18+,19+,20-,23-/m1/s1
InChIKeyYUDBFAILSQUJHR-TYUQVFQOSA-N
XLogP2.85
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[(1R,2R,3R,5S)-2-[(3S)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5S)-2-[(3S)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3R,5S)-2-[(3S)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid (CID 22811918) is 7-[(1R,2R,3R,5S)-2-[(3S)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,5S)-2-[(3S)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R,5S)-2-[(3S)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid is O=C(O)CCCCCC[C@@H]1[C@@H](CC[C@H](O)[C@@H]2OCc3ccccc3O2)[C@H](O)C[C@@H]1O.
What is the InChIKey of 7-[(1R,2R,3R,5S)-2-[(3S)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The InChIKey is YUDBFAILSQUJHR-TYUQVFQOSA-N. The full InChI is InChI=1S/C23H34O7/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/h5-7,9,16-20,23-26H,1-4,8,10-14H2,(H,27,28)/t16-,17-,18+,19+,20-,23-/m1/s1.
What are the key properties of 7-[(1R,2R,3R,5S)-2-[(3S)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
7-[(1R,2R,3R,5S)-2-[(3S)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid has a molecular weight of 422.52 g/mol, XLogP of 2.85, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,5S)-2-[(3S)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid is sourced from PubChem (CID 22811918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).