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

C25H32O5 — CID 73349970

IUPAC2-[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
SMILESCC1([C@H](O)/C=C/[C@@H]2C3CC(CCOCC(=O)O)=C[C@H]3C[C@H]2O)Cc2ccccc2C1
InChIInChI=1S/C25H32O5/c1-25(13-17-4-2-3-5-18(17)14-25)23(27)7-6-20-21-11-16(8-9-30-15-24(28)29)10-19(21)12-22(20)26/h2-7,10,19-23,26-27H,8-9,11-15H2,1H3,(H,28,29)/b7-6+/t19-,20+,21?,22+,23+/m0/s1
InChIKeyNQCCDXBXLIDKLL-ISXFZOOKSA-N
MW412.53 g/mol
LogP3.14
Rot. Bonds8

About 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

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 (PubChem CID 73349970) has the molecular formula C25H32O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID73349970
Molecular FormulaC25H32O5
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name2-[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
SMILESCC1([C@H](O)/C=C/[C@@H]2C3CC(CCOCC(=O)O)=C[C@H]3C[C@H]2O)Cc2ccccc2C1
InChIInChI=1S/C25H32O5/c1-25(13-17-4-2-3-5-18(17)14-25)23(27)7-6-20-21-11-16(8-9-30-15-24(28)29)10-19(21)12-22(20)26/h2-7,10,19-23,26-27H,8-9,11-15H2,1H3,(H,28,29)/b7-6+/t19-,20+,21?,22+,23+/m0/s1
InChIKeyNQCCDXBXLIDKLL-ISXFZOOKSA-N
XLogP3.14
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.14
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)-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 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)-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1([C@H](O)/C=C/[C@@H]2C3CC(CCOCC(=O)O)=C[C@H]3C[C@H]2O)Cc2ccccc2C1.
What is the InChIKey of 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?
The InChIKey is NQCCDXBXLIDKLL-ISXFZOOKSA-N. The full InChI is InChI=1S/C25H32O5/c1-25(13-17-4-2-3-5-18(17)14-25)23(27)7-6-20-21-11-16(8-9-30-15-24(28)29)10-19(21)12-22(20)26/h2-7,10,19-23,26-27H,8-9,11-15H2,1H3,(H,28,29)/b7-6+/t19-,20+,21?,22+,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 412.53 g/mol, XLogP of 3.14, 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)-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 is sourced from PubChem (CID 73349970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).