2-[2-[(5R,6R)-5-hydroxy-6-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propoxy]acetic acid

C22H32O5 — CID 70355756

IUPAC2-[2-[(5R,6R)-5-hydroxy-6-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propoxy]acetic acid
SMILESCC#CCC(C)C(O)/C=C/[C@@H]1C2CC(C(C)COCC(=O)O)=CC2C[C@H]1O
InChIInChI=1S/C22H32O5/c1-4-5-6-14(2)20(23)8-7-18-19-10-16(9-17(19)11-21(18)24)15(3)12-27-13-22(25)26/h7-9,14-15,17-21,23-24H,6,10-13H2,1-3H3,(H,25,26)/b8-7+/t14?,15?,17?,18-,19?,20?,21-/m1/s1
InChIKeyXESHFGYCQCFJIV-FMLPWBAYSA-N
MW376.49 g/mol
LogP2.63
Rot. Bonds9

About 2-[2-[(5R,6R)-5-hydroxy-6-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propoxy]acetic acid

2-[2-[(5R,6R)-5-hydroxy-6-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propoxy]acetic acid (PubChem CID 70355756) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is 2-[2-[(5R,6R)-5-hydroxy-6-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(5R,6R)-5-hydroxy-6-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propoxy]acetic acid
PubChem CID70355756
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name2-[2-[(5R,6R)-5-hydroxy-6-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propoxy]acetic acid
SMILESCC#CCC(C)C(O)/C=C/[C@@H]1C2CC(C(C)COCC(=O)O)=CC2C[C@H]1O
InChIInChI=1S/C22H32O5/c1-4-5-6-14(2)20(23)8-7-18-19-10-16(9-17(19)11-21(18)24)15(3)12-27-13-22(25)26/h7-9,14-15,17-21,23-24H,6,10-13H2,1-3H3,(H,25,26)/b8-7+/t14?,15?,17?,18-,19?,20?,21-/m1/s1
InChIKeyXESHFGYCQCFJIV-FMLPWBAYSA-N
XLogP2.63
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5R,6R)-5-hydroxy-6-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propoxy]acetic acid?
The IUPAC name of 2-[2-[(5R,6R)-5-hydroxy-6-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propoxy]acetic acid (CID 70355756) is 2-[2-[(5R,6R)-5-hydroxy-6-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propoxy]acetic acid.
What is the SMILES notation for 2-[2-[(5R,6R)-5-hydroxy-6-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propoxy]acetic acid?
The canonical SMILES for 2-[2-[(5R,6R)-5-hydroxy-6-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propoxy]acetic acid is CC#CCC(C)C(O)/C=C/[C@@H]1C2CC(C(C)COCC(=O)O)=CC2C[C@H]1O.
What is the InChIKey of 2-[2-[(5R,6R)-5-hydroxy-6-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propoxy]acetic acid?
The InChIKey is XESHFGYCQCFJIV-FMLPWBAYSA-N. The full InChI is InChI=1S/C22H32O5/c1-4-5-6-14(2)20(23)8-7-18-19-10-16(9-17(19)11-21(18)24)15(3)12-27-13-22(25)26/h7-9,14-15,17-21,23-24H,6,10-13H2,1-3H3,(H,25,26)/b8-7+/t14?,15?,17?,18-,19?,20?,21-/m1/s1.
What are the key properties of 2-[2-[(5R,6R)-5-hydroxy-6-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propoxy]acetic acid?
2-[2-[(5R,6R)-5-hydroxy-6-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propoxy]acetic acid has a molecular weight of 376.49 g/mol, XLogP of 2.63, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5R,6R)-5-hydroxy-6-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propoxy]acetic acid is sourced from PubChem (CID 70355756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).