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

C24H30O5 — CID 73349971

IUPAC2-[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
SMILESO=C(O)COCCC1=C[C@H]2C[C@@H](O)[C@H](/C=C/[C@@H](O)C3Cc4ccccc4C3)C2C1
InChIInChI=1S/C24H30O5/c25-22(19-11-16-3-1-2-4-17(16)12-19)6-5-20-21-10-15(7-8-29-14-24(27)28)9-18(21)13-23(20)26/h1-6,9,18-23,25-26H,7-8,10-14H2,(H,27,28)/b6-5+/t18-,20+,21?,22+,23+/m0/s1
InChIKeyYTHJREJUHFWUFT-YZLKAQQJSA-N
MW398.50 g/mol
LogP2.75
Rot. Bonds8

About 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

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 (PubChem CID 73349971) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID73349971
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name2-[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
SMILESO=C(O)COCCC1=C[C@H]2C[C@@H](O)[C@H](/C=C/[C@@H](O)C3Cc4ccccc4C3)C2C1
InChIInChI=1S/C24H30O5/c25-22(19-11-16-3-1-2-4-17(16)12-19)6-5-20-21-10-15(7-8-29-14-24(27)28)9-18(21)13-23(20)26/h1-6,9,18-23,25-26H,7-8,10-14H2,(H,27,28)/b6-5+/t18-,20+,21?,22+,23+/m0/s1
InChIKeyYTHJREJUHFWUFT-YZLKAQQJSA-N
XLogP2.75
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.75
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-[(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 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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)COCCC1=C[C@H]2C[C@@H](O)[C@H](/C=C/[C@@H](O)C3Cc4ccccc4C3)C2C1.
What is the InChIKey of 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?
The InChIKey is YTHJREJUHFWUFT-YZLKAQQJSA-N. The full InChI is InChI=1S/C24H30O5/c25-22(19-11-16-3-1-2-4-17(16)12-19)6-5-20-21-10-15(7-8-29-14-24(27)28)9-18(21)13-23(20)26/h1-6,9,18-23,25-26H,7-8,10-14H2,(H,27,28)/b6-5+/t18-,20+,21?,22+,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 398.50 g/mol, XLogP of 2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 73349971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).