2-[2-[(2R,3aR,4S,5S,6aR)-4-(4-ethyloctanoyl)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid

C22H38O5 — CID 57112244

IUPAC2-[2-[(2R,3aR,4S,5S,6aR)-4-(4-ethyloctanoyl)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid
SMILESCCCCC(CC)CCC(=O)[C@H]1[C@@H]2C[C@H](CCOCC(=O)O)C[C@@H]2C[C@@H]1O
InChIInChI=1S/C22H38O5/c1-3-5-6-15(4-2)7-8-19(23)22-18-12-16(9-10-27-14-21(25)26)11-17(18)13-20(22)24/h15-18,20,22,24H,3-14H2,1-2H3,(H,25,26)/t15?,16-,17-,18-,20+,22-/m1/s1
InChIKeyHIHLHVYQFPFBNS-VCPWLZCPSA-N
MW382.54 g/mol
LogP4.07
Rot. Bonds13

About 2-[2-[(2R,3aR,4S,5S,6aR)-4-(4-ethyloctanoyl)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid

2-[2-[(2R,3aR,4S,5S,6aR)-4-(4-ethyloctanoyl)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid (PubChem CID 57112244) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is 2-[2-[(2R,3aR,4S,5S,6aR)-4-(4-ethyloctanoyl)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(2R,3aR,4S,5S,6aR)-4-(4-ethyloctanoyl)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid
PubChem CID57112244
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name2-[2-[(2R,3aR,4S,5S,6aR)-4-(4-ethyloctanoyl)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid
SMILESCCCCC(CC)CCC(=O)[C@H]1[C@@H]2C[C@H](CCOCC(=O)O)C[C@@H]2C[C@@H]1O
InChIInChI=1S/C22H38O5/c1-3-5-6-15(4-2)7-8-19(23)22-18-12-16(9-10-27-14-21(25)26)11-17(18)13-20(22)24/h15-18,20,22,24H,3-14H2,1-2H3,(H,25,26)/t15?,16-,17-,18-,20+,22-/m1/s1
InChIKeyHIHLHVYQFPFBNS-VCPWLZCPSA-N
XLogP4.07
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

2-[2-[(2R,3aR,4S,5S,6aR)-5-hydroxy-4-(1-hydroxy-5-methylnon-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid
CID 70445691
2-[2-[(2R,3aR,4S,5S,6aR)-5-hydroxy-4-(1-hydroxynon-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid
CID 70444682
2-(2-ethylhexoxy)acetic acid
CID 11651287
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
4-ethyl-1-(2-hydroxycyclohexyl)octan-1-one
CID 143081263
2-[2-[(3aR,4S,5R,6aR)-5-hydroxy-4-(3-hydroxy-5-methylnon-1-ynyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide
CID 18608774
2-[4-[3,5-dihydroxy-2-(2-hydroxyhexylsulfanyl)cyclopentyl]butoxy]acetic acid
CID 56979276
3-[3-(4-ethyloctanoyloxy)propoxy]propanoic acid
CID 57094681
2-[2-(carboxymethoxymethyl)butoxy]hexanoic acid
CID 19830333
sodium;2-decoxyacetic acid;hydride
CID 173154900
sodium;2-dodecoxyacetic acid;hydride
CID 173155180
3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-pent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid
CID 90135301

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R,3aR,4S,5S,6aR)-4-(4-ethyloctanoyl)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid?
The IUPAC name of 2-[2-[(2R,3aR,4S,5S,6aR)-4-(4-ethyloctanoyl)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid (CID 57112244) is 2-[2-[(2R,3aR,4S,5S,6aR)-4-(4-ethyloctanoyl)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(2R,3aR,4S,5S,6aR)-4-(4-ethyloctanoyl)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[(2R,3aR,4S,5S,6aR)-4-(4-ethyloctanoyl)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid is CCCCC(CC)CCC(=O)[C@H]1[C@@H]2C[C@H](CCOCC(=O)O)C[C@@H]2C[C@@H]1O.
What is the InChIKey of 2-[2-[(2R,3aR,4S,5S,6aR)-4-(4-ethyloctanoyl)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid?
The InChIKey is HIHLHVYQFPFBNS-VCPWLZCPSA-N. The full InChI is InChI=1S/C22H38O5/c1-3-5-6-15(4-2)7-8-19(23)22-18-12-16(9-10-27-14-21(25)26)11-17(18)13-20(22)24/h15-18,20,22,24H,3-14H2,1-2H3,(H,25,26)/t15?,16-,17-,18-,20+,22-/m1/s1.
What are the key properties of 2-[2-[(2R,3aR,4S,5S,6aR)-4-(4-ethyloctanoyl)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid?
2-[2-[(2R,3aR,4S,5S,6aR)-4-(4-ethyloctanoyl)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid has a molecular weight of 382.54 g/mol, XLogP of 4.07, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R,3aR,4S,5S,6aR)-4-(4-ethyloctanoyl)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid is sourced from PubChem (CID 57112244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).