7-[(1R,2R,3R,5S)-5-fluoro-3-hydroxy-2-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]cyclopentyl]-6-oxoheptanoic acid

C21H31FO5 — CID 69048721

IUPAC7-[(1R,2R,3R,5S)-5-fluoro-3-hydroxy-2-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]cyclopentyl]-6-oxoheptanoic acid
SMILESCC#CC[C@H](C)[C@H](O)C=C[C@@H]1[C@@H](CC(=O)CCCCC(=O)O)[C@@H](F)C[C@H]1O
InChIInChI=1S/C21H31FO5/c1-3-4-7-14(2)19(24)11-10-16-17(18(22)13-20(16)25)12-15(23)8-5-6-9-21(26)27/h10-11,14,16-20,24-25H,5-9,12-13H2,1-2H3,(H,26,27)/t14-,16+,17+,18-,19+,20+/m0/s1
InChIKeyUDQJFEMWLBKHSY-AZRHEHLBSA-N
MW382.47 g/mol
LogP2.89
Rot. Bonds11

About 7-[(1R,2R,3R,5S)-5-fluoro-3-hydroxy-2-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]cyclopentyl]-6-oxoheptanoic acid

7-[(1R,2R,3R,5S)-5-fluoro-3-hydroxy-2-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]cyclopentyl]-6-oxoheptanoic acid (PubChem CID 69048721) has the molecular formula C21H31FO5 and a molecular weight of 382.47 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-5-fluoro-3-hydroxy-2-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]cyclopentyl]-6-oxoheptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,5S)-5-fluoro-3-hydroxy-2-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]cyclopentyl]-6-oxoheptanoic acid
PubChem CID69048721
Molecular FormulaC21H31FO5
Molecular Weight382.47 g/mol
Exact Mass382.22
IUPAC Name7-[(1R,2R,3R,5S)-5-fluoro-3-hydroxy-2-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]cyclopentyl]-6-oxoheptanoic acid
SMILESCC#CC[C@H](C)[C@H](O)C=C[C@@H]1[C@@H](CC(=O)CCCCC(=O)O)[C@@H](F)C[C@H]1O
InChIInChI=1S/C21H31FO5/c1-3-4-7-14(2)19(24)11-10-16-17(18(22)13-20(16)25)12-15(23)8-5-6-9-21(26)27/h10-11,14,16-20,24-25H,5-9,12-13H2,1-2H3,(H,26,27)/t14-,16+,17+,18-,19+,20+/m0/s1
InChIKeyUDQJFEMWLBKHSY-AZRHEHLBSA-N
XLogP2.89
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 7-[(1R,2R,3R,5S)-5-fluoro-3-hydroxy-2-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]cyclopentyl]-6-oxoheptanoic acid?
The IUPAC name of 7-[(1R,2R,3R,5S)-5-fluoro-3-hydroxy-2-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]cyclopentyl]-6-oxoheptanoic acid (CID 69048721) is 7-[(1R,2R,3R,5S)-5-fluoro-3-hydroxy-2-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]cyclopentyl]-6-oxoheptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,5S)-5-fluoro-3-hydroxy-2-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]cyclopentyl]-6-oxoheptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R,5S)-5-fluoro-3-hydroxy-2-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]cyclopentyl]-6-oxoheptanoic acid is CC#CC[C@H](C)[C@H](O)C=C[C@@H]1[C@@H](CC(=O)CCCCC(=O)O)[C@@H](F)C[C@H]1O.
What is the InChIKey of 7-[(1R,2R,3R,5S)-5-fluoro-3-hydroxy-2-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]cyclopentyl]-6-oxoheptanoic acid?
The InChIKey is UDQJFEMWLBKHSY-AZRHEHLBSA-N. The full InChI is InChI=1S/C21H31FO5/c1-3-4-7-14(2)19(24)11-10-16-17(18(22)13-20(16)25)12-15(23)8-5-6-9-21(26)27/h10-11,14,16-20,24-25H,5-9,12-13H2,1-2H3,(H,26,27)/t14-,16+,17+,18-,19+,20+/m0/s1.
What are the key properties of 7-[(1R,2R,3R,5S)-5-fluoro-3-hydroxy-2-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]cyclopentyl]-6-oxoheptanoic acid?
7-[(1R,2R,3R,5S)-5-fluoro-3-hydroxy-2-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]cyclopentyl]-6-oxoheptanoic acid has a molecular weight of 382.47 g/mol, XLogP of 2.89, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,5S)-5-fluoro-3-hydroxy-2-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]cyclopentyl]-6-oxoheptanoic acid is sourced from PubChem (CID 69048721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).