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

C21H36O5 — CID 70444682

IUPAC2-[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
SMILESCCCCCCCC=C(O)[C@H]1[C@@H]2C[C@H](CCOCC(=O)O)C[C@@H]2C[C@@H]1O
InChIInChI=1S/C21H36O5/c1-2-3-4-5-6-7-8-18(22)21-17-12-15(9-10-26-14-20(24)25)11-16(17)13-19(21)23/h8,15-17,19,21-23H,2-7,9-14H2,1H3,(H,24,25)/t15-,16-,17-,19+,21-/m1/s1
InChIKeyPKIDHQIOASMASB-VVBRCAISSA-N
MW368.51 g/mol
LogP4.30
Rot. Bonds12

About 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

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 (PubChem CID 70444682) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID70444682
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name2-[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
SMILESCCCCCCCC=C(O)[C@H]1[C@@H]2C[C@H](CCOCC(=O)O)C[C@@H]2C[C@@H]1O
InChIInChI=1S/C21H36O5/c1-2-3-4-5-6-7-8-18(22)21-17-12-15(9-10-26-14-20(24)25)11-16(17)13-19(21)23/h8,15-17,19,21-23H,2-7,9-14H2,1H3,(H,24,25)/t15-,16-,17-,19+,21-/m1/s1
InChIKeyPKIDHQIOASMASB-VVBRCAISSA-N
XLogP4.30
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 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,4R,5S,6aR)-5-hydroxy-4-(1-hydroxy-5-methylhex-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid
CID 70447836
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
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,4S,5S,6aR)-5-hydroxy-4-(1-hydroxy-5-methyloct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethoxy]acetic acid
CID 67770045
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
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
2-pentadecoxyacetic acid
CID 19866534
2-nonadecoxyacetic acid
CID 91373626
2-octadecoxyacetic acid
CID 4147678
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 175716129
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 101104501

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCC=C(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)-5-hydroxy-4-(1-hydroxynon-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid?
The InChIKey is PKIDHQIOASMASB-VVBRCAISSA-N. The full InChI is InChI=1S/C21H36O5/c1-2-3-4-5-6-7-8-18(22)21-17-12-15(9-10-26-14-20(24)25)11-16(17)13-19(21)23/h8,15-17,19,21-23H,2-7,9-14H2,1H3,(H,24,25)/t15-,16-,17-,19+,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 368.51 g/mol, XLogP of 4.30, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70444682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).