3-[(1R,4S)-4-acetyloxycyclopent-2-en-1-yl]oxypentan-3-ylphosphonic acid

C12H21O6P — CID 67655350

IUPAC3-[(1R,4S)-4-acetyloxycyclopent-2-en-1-yl]oxypentan-3-ylphosphonic acid
SMILESCCC(CC)(O[C@H]1C=C[C@@H](OC(C)=O)C1)P(=O)(O)O
InChIInChI=1S/C12H21O6P/c1-4-12(5-2,19(14,15)16)18-11-7-6-10(8-11)17-9(3)13/h6-7,10-11H,4-5,8H2,1-3H3,(H2,14,15,16)/t10-,11+/m1/s1
InChIKeyOFGPTOZKPRESGL-MNOVXSKESA-N
MW292.27 g/mol
LogP1.96
Rot. Bonds6

About 3-[(1R,4S)-4-acetyloxycyclopent-2-en-1-yl]oxypentan-3-ylphosphonic acid

3-[(1R,4S)-4-acetyloxycyclopent-2-en-1-yl]oxypentan-3-ylphosphonic acid (PubChem CID 67655350) has the molecular formula C12H21O6P and a molecular weight of 292.27 g/mol. Its IUPAC name is 3-[(1R,4S)-4-acetyloxycyclopent-2-en-1-yl]oxypentan-3-ylphosphonic acid.

Molecular Properties

Compound Name3-[(1R,4S)-4-acetyloxycyclopent-2-en-1-yl]oxypentan-3-ylphosphonic acid
PubChem CID67655350
Molecular FormulaC12H21O6P
Molecular Weight292.27 g/mol
Exact Mass292.11
IUPAC Name3-[(1R,4S)-4-acetyloxycyclopent-2-en-1-yl]oxypentan-3-ylphosphonic acid
SMILESCCC(CC)(O[C@H]1C=C[C@@H](OC(C)=O)C1)P(=O)(O)O
InChIInChI=1S/C12H21O6P/c1-4-12(5-2,19(14,15)16)18-11-7-6-10(8-11)17-9(3)13/h6-7,10-11H,4-5,8H2,1-3H3,(H2,14,15,16)/t10-,11+/m1/s1
InChIKeyOFGPTOZKPRESGL-MNOVXSKESA-N
XLogP1.96
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,4S)-4-acetyloxycyclopent-2-en-1-yl]oxypentan-3-ylphosphonic acid?
The IUPAC name of 3-[(1R,4S)-4-acetyloxycyclopent-2-en-1-yl]oxypentan-3-ylphosphonic acid (CID 67655350) is 3-[(1R,4S)-4-acetyloxycyclopent-2-en-1-yl]oxypentan-3-ylphosphonic acid.
What is the SMILES notation for 3-[(1R,4S)-4-acetyloxycyclopent-2-en-1-yl]oxypentan-3-ylphosphonic acid?
The canonical SMILES for 3-[(1R,4S)-4-acetyloxycyclopent-2-en-1-yl]oxypentan-3-ylphosphonic acid is CCC(CC)(O[C@H]1C=C[C@@H](OC(C)=O)C1)P(=O)(O)O.
What is the InChIKey of 3-[(1R,4S)-4-acetyloxycyclopent-2-en-1-yl]oxypentan-3-ylphosphonic acid?
The InChIKey is OFGPTOZKPRESGL-MNOVXSKESA-N. The full InChI is InChI=1S/C12H21O6P/c1-4-12(5-2,19(14,15)16)18-11-7-6-10(8-11)17-9(3)13/h6-7,10-11H,4-5,8H2,1-3H3,(H2,14,15,16)/t10-,11+/m1/s1.
What are the key properties of 3-[(1R,4S)-4-acetyloxycyclopent-2-en-1-yl]oxypentan-3-ylphosphonic acid?
3-[(1R,4S)-4-acetyloxycyclopent-2-en-1-yl]oxypentan-3-ylphosphonic acid has a molecular weight of 292.27 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,4S)-4-acetyloxycyclopent-2-en-1-yl]oxypentan-3-ylphosphonic acid is sourced from PubChem (CID 67655350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).