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

C21H34O5 — CID 67770045

IUPAC2-[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
SMILESCCCC(C)CCC=C(O)[C@H]1[C@@H]2C=C(CCOCC(=O)O)C[C@@H]2C[C@@H]1O
InChIInChI=1S/C21H34O5/c1-3-5-14(2)6-4-7-18(22)21-17-11-15(8-9-26-13-20(24)25)10-16(17)12-19(21)23/h7,11,14,16-17,19,21-23H,3-6,8-10,12-13H2,1-2H3,(H,24,25)/t14?,16-,17-,19+,21-/m1/s1
InChIKeyWURLQOQBYMLONH-OILLZPDWSA-N
MW366.50 g/mol
LogP4.08
Rot. Bonds11

About 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

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 (PubChem CID 67770045) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID67770045
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name2-[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
SMILESCCCC(C)CCC=C(O)[C@H]1[C@@H]2C=C(CCOCC(=O)O)C[C@@H]2C[C@@H]1O
InChIInChI=1S/C21H34O5/c1-3-5-14(2)6-4-7-18(22)21-17-11-15(8-9-26-13-20(24)25)10-16(17)12-19(21)23/h7,11,14,16-17,19,21-23H,3-6,8-10,12-13H2,1-2H3,(H,24,25)/t14?,16-,17-,19+,21-/m1/s1
InChIKeyWURLQOQBYMLONH-OILLZPDWSA-N
XLogP4.08
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 54.08
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(C)CCC=C(O)[C@H]1[C@@H]2C=C(CCOCC(=O)O)C[C@@H]2C[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is WURLQOQBYMLONH-OILLZPDWSA-N. The full InChI is InChI=1S/C21H34O5/c1-3-5-14(2)6-4-7-18(22)21-17-11-15(8-9-26-13-20(24)25)10-16(17)12-19(21)23/h7,11,14,16-17,19,21-23H,3-6,8-10,12-13H2,1-2H3,(H,24,25)/t14?,16-,17-,19+,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 366.50 g/mol, XLogP of 4.08, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67770045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).