2-[2-[(3aR,4S,5S,6aS)-4-[4-(2-ethylphenyl)-3-hydroxybut-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid

C24H34O5 — CID 70516389

IUPAC2-[2-[(3aR,4S,5S,6aS)-4-[4-(2-ethylphenyl)-3-hydroxybut-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid
SMILESCCc1ccccc1CC(O)C=C[C@H]1[C@@H]2CC(CCOCC(=O)O)C[C@H]2C[C@@H]1O
InChIInChI=1S/C24H34O5/c1-2-17-5-3-4-6-18(17)13-20(25)7-8-21-22-12-16(9-10-29-15-24(27)28)11-19(22)14-23(21)26/h3-8,16,19-23,25-26H,2,9-15H2,1H3,(H,27,28)/t16?,19-,20?,21-,22+,23-/m0/s1
InChIKeySBYXWNBNOUGUTJ-HSBRUQCNSA-N
MW402.53 g/mol
LogP3.22
Rot. Bonds10

About 2-[2-[(3aR,4S,5S,6aS)-4-[4-(2-ethylphenyl)-3-hydroxybut-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid

2-[2-[(3aR,4S,5S,6aS)-4-[4-(2-ethylphenyl)-3-hydroxybut-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid (PubChem CID 70516389) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is 2-[2-[(3aR,4S,5S,6aS)-4-[4-(2-ethylphenyl)-3-hydroxybut-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(3aR,4S,5S,6aS)-4-[4-(2-ethylphenyl)-3-hydroxybut-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid
PubChem CID70516389
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name2-[2-[(3aR,4S,5S,6aS)-4-[4-(2-ethylphenyl)-3-hydroxybut-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid
SMILESCCc1ccccc1CC(O)C=C[C@H]1[C@@H]2CC(CCOCC(=O)O)C[C@H]2C[C@@H]1O
InChIInChI=1S/C24H34O5/c1-2-17-5-3-4-6-18(17)13-20(25)7-8-21-22-12-16(9-10-29-15-24(27)28)11-19(22)14-23(21)26/h3-8,16,19-23,25-26H,2,9-15H2,1H3,(H,27,28)/t16?,19-,20?,21-,22+,23-/m0/s1
InChIKeySBYXWNBNOUGUTJ-HSBRUQCNSA-N
XLogP3.22
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[(3aR,4S,5S,6aS)-4-[4-(2-ethylphenyl)-3-hydroxybut-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid with MolForge

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Related Compounds

AL 8810 isopropyl ester
CID 12112853
(5E)-5-[(4R,5R)-4-[(E,3R)-3-(2,3-dihydro-1H-inden-1-yl)-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 44302444
(5E)-5-[(4R,5R)-4-[(E,3S)-3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 44302753
2-[(2E)-2-[(4R,5R)-5-hydroxy-4-[(E,3R)-3-hydroxy-3-(2-methyl-1,3-dihydroinden-2-yl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid
CID 44302877
2-[(2E)-2-[(4R,5R)-4-[(E,3S)-3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid
CID 44302902
2-[2-[(3aS,5R,6R)-5-hydroxy-6-[(E,3R)-3-hydroxy-3-(2-methyl-1,3-dihydroinden-2-yl)prop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethoxy]acetic acid
CID 73349970
2-[2-[(3aS,5R,6R)-6-[(E,3S)-3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethoxy]acetic acid
CID 73349971
propan-2-yl (Z)-7-[(2R,3S)-2-[(E,3R)-3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate
CID 71684355
(Z)-isopropyl 7-((1R,2R,3S,5S)-2-((S,E)-3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl)-3-fluoro-5-hydroxycyclopentyl)hept-5-enoate
CID 10252901
propan-2-yl (Z)-7-[(3S,5S)-2-[(E,3R)-3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate
CID 50916520
propan-2-yl 7-[2-[3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate
CID 53394065
2-[2-[(3aR,4R,5R,6aS)-4-[3-(4-fluorophenyl)-3-hydroxyprop-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid
CID 57178167

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3aR,4S,5S,6aS)-4-[4-(2-ethylphenyl)-3-hydroxybut-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid?
The IUPAC name of 2-[2-[(3aR,4S,5S,6aS)-4-[4-(2-ethylphenyl)-3-hydroxybut-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid (CID 70516389) is 2-[2-[(3aR,4S,5S,6aS)-4-[4-(2-ethylphenyl)-3-hydroxybut-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(3aR,4S,5S,6aS)-4-[4-(2-ethylphenyl)-3-hydroxybut-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[(3aR,4S,5S,6aS)-4-[4-(2-ethylphenyl)-3-hydroxybut-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid is CCc1ccccc1CC(O)C=C[C@H]1[C@@H]2CC(CCOCC(=O)O)C[C@H]2C[C@@H]1O.
What is the InChIKey of 2-[2-[(3aR,4S,5S,6aS)-4-[4-(2-ethylphenyl)-3-hydroxybut-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid?
The InChIKey is SBYXWNBNOUGUTJ-HSBRUQCNSA-N. The full InChI is InChI=1S/C24H34O5/c1-2-17-5-3-4-6-18(17)13-20(25)7-8-21-22-12-16(9-10-29-15-24(27)28)11-19(22)14-23(21)26/h3-8,16,19-23,25-26H,2,9-15H2,1H3,(H,27,28)/t16?,19-,20?,21-,22+,23-/m0/s1.
What are the key properties of 2-[2-[(3aR,4S,5S,6aS)-4-[4-(2-ethylphenyl)-3-hydroxybut-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid?
2-[2-[(3aR,4S,5S,6aS)-4-[4-(2-ethylphenyl)-3-hydroxybut-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid has a molecular weight of 402.53 g/mol, XLogP of 3.22, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3aR,4S,5S,6aS)-4-[4-(2-ethylphenyl)-3-hydroxybut-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid is sourced from PubChem (CID 70516389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).