2-hydroxyethyl 2-[2-[(3aR,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetate

C22H38O6 — CID 57212697

IUPAC2-hydroxyethyl 2-[2-[(3aR,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetate
SMILESCCCCCC(O)C=C[C@@H]1[C@@H]2CC(CCOCC(=O)OCCO)C[C@H]2C[C@H]1O
InChIInChI=1S/C22H38O6/c1-2-3-4-5-18(24)6-7-19-20-13-16(12-17(20)14-21(19)25)8-10-27-15-22(26)28-11-9-23/h6-7,16-21,23-25H,2-5,8-15H2,1H3/t16?,17-,18?,19+,20+,21+/m0/s1
InChIKeyXQDLRJHKOGRUMC-CGTKZIFGSA-N
MW398.54 g/mol
LogP2.45
Rot. Bonds13

About 2-hydroxyethyl 2-[2-[(3aR,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetate

2-hydroxyethyl 2-[2-[(3aR,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetate (PubChem CID 57212697) has the molecular formula C22H38O6 and a molecular weight of 398.54 g/mol. Its IUPAC name is 2-hydroxyethyl 2-[2-[(3aR,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetate.

Molecular Properties

Compound Name2-hydroxyethyl 2-[2-[(3aR,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetate
PubChem CID57212697
Molecular FormulaC22H38O6
Molecular Weight398.54 g/mol
Exact Mass398.27
IUPAC Name2-hydroxyethyl 2-[2-[(3aR,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetate
SMILESCCCCCC(O)C=C[C@@H]1[C@@H]2CC(CCOCC(=O)OCCO)C[C@H]2C[C@H]1O
InChIInChI=1S/C22H38O6/c1-2-3-4-5-18(24)6-7-19-20-13-16(12-17(20)14-21(19)25)8-10-27-15-22(26)28-11-9-23/h6-7,16-21,23-25H,2-5,8-15H2,1H3/t16?,17-,18?,19+,20+,21+/m0/s1
InChIKeyXQDLRJHKOGRUMC-CGTKZIFGSA-N
XLogP2.45
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 52.45
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 2-hydroxyethyl 2-[2-[(3aR,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetate with MolForge

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

Launch Full Analysis

Related Compounds

2-hydroxyethyl 5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]thiophen-2-yl]pentanoate
CID 70528484
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
(3aS,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 57184568
2-[2-[(3aR,4R,5R,6aR)-4-[3-(1-adamantyl)-3-hydroxyprop-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid
CID 57086371
2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethoxy]-N,N-dimethylacetamide
CID 91099141
5-hydroxypentyl 5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate
CID 86737035
3-[(Z)-[(3aR,4S,5S,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxypropanoic acid
CID 88693023
(3aS,4S,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 124762356
(1R,2R,3aS,6aR)-1-[(3S)-3-hydroxyoct-1-enyl]-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol
CID 57059927
(3aR,4R,5R)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59046269
5-[(3aS,4R)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 54496112
(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 175047112

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2-[2-[(3aR,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetate?
The IUPAC name of 2-hydroxyethyl 2-[2-[(3aR,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetate (CID 57212697) is 2-hydroxyethyl 2-[2-[(3aR,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetate.
What is the SMILES notation for 2-hydroxyethyl 2-[2-[(3aR,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetate?
The canonical SMILES for 2-hydroxyethyl 2-[2-[(3aR,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetate is CCCCCC(O)C=C[C@@H]1[C@@H]2CC(CCOCC(=O)OCCO)C[C@H]2C[C@H]1O.
What is the InChIKey of 2-hydroxyethyl 2-[2-[(3aR,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetate?
The InChIKey is XQDLRJHKOGRUMC-CGTKZIFGSA-N. The full InChI is InChI=1S/C22H38O6/c1-2-3-4-5-18(24)6-7-19-20-13-16(12-17(20)14-21(19)25)8-10-27-15-22(26)28-11-9-23/h6-7,16-21,23-25H,2-5,8-15H2,1H3/t16?,17-,18?,19+,20+,21+/m0/s1.
What are the key properties of 2-hydroxyethyl 2-[2-[(3aR,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetate?
2-hydroxyethyl 2-[2-[(3aR,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetate has a molecular weight of 398.54 g/mol, XLogP of 2.45, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-[2-[(3aR,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetate is sourced from PubChem (CID 57212697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).