7-[(1R,2S,3R,5R)-5-fluoro-2-[(3S,4S)-4-methyl-3-(oxan-2-yloxy)nona-1,6-diynyl]-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid

C32H47FO7 — CID 15024624

IUPAC7-[(1R,2S,3R,5R)-5-fluoro-2-[(3S,4S)-4-methyl-3-(oxan-2-yloxy)nona-1,6-diynyl]-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid
SMILESCCC#CC[C@H](C)[C@@H](C#C[C@@H]1[C@@H](CC(=O)CCCCC(=O)O)[C@H](F)C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C32H47FO7/c1-3-4-5-12-23(2)28(39-31-15-8-10-19-37-31)18-17-25-26(21-24(34)13-6-7-14-30(35)36)27(33)22-29(25)40-32-16-9-11-20-38-32/h23,25-29,31-32H,3,6-16,19-22H2,1-2H3,(H,35,36)/t23-,25+,26+,27+,28+,29+,31?,32?/m0/s1
InChIKeyRQIDSHPZTSIHIE-WSIRWGLTSA-N
MW562.72 g/mol
LogP5.83
Rot. Bonds13

About 7-[(1R,2S,3R,5R)-5-fluoro-2-[(3S,4S)-4-methyl-3-(oxan-2-yloxy)nona-1,6-diynyl]-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid

7-[(1R,2S,3R,5R)-5-fluoro-2-[(3S,4S)-4-methyl-3-(oxan-2-yloxy)nona-1,6-diynyl]-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid (PubChem CID 15024624) has the molecular formula C32H47FO7 and a molecular weight of 562.72 g/mol. Its IUPAC name is 7-[(1R,2S,3R,5R)-5-fluoro-2-[(3S,4S)-4-methyl-3-(oxan-2-yloxy)nona-1,6-diynyl]-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid.

Molecular Properties

Compound Name7-[(1R,2S,3R,5R)-5-fluoro-2-[(3S,4S)-4-methyl-3-(oxan-2-yloxy)nona-1,6-diynyl]-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid
PubChem CID15024624
Molecular FormulaC32H47FO7
Molecular Weight562.72 g/mol
Exact Mass562.33
IUPAC Name7-[(1R,2S,3R,5R)-5-fluoro-2-[(3S,4S)-4-methyl-3-(oxan-2-yloxy)nona-1,6-diynyl]-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid
SMILESCCC#CC[C@H](C)[C@@H](C#C[C@@H]1[C@@H](CC(=O)CCCCC(=O)O)[C@H](F)C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C32H47FO7/c1-3-4-5-12-23(2)28(39-31-15-8-10-19-37-31)18-17-25-26(21-24(34)13-6-7-14-30(35)36)27(33)22-29(25)40-32-16-9-11-20-38-32/h23,25-29,31-32H,3,6-16,19-22H2,1-2H3,(H,35,36)/t23-,25+,26+,27+,28+,29+,31?,32?/m0/s1
InChIKeyRQIDSHPZTSIHIE-WSIRWGLTSA-N
XLogP5.83
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.72
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[(1R,2S,3R,5R)-5-fluoro-2-[(3S,4S)-4-methyl-3-(oxan-2-yloxy)nona-1,6-diynyl]-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid with MolForge

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Related Compounds

methyl 5(RS)-fluoro-7-{(1R,2R,3R,5S)-2-[3(RS)-hydroxy-1-octyl]-3,5-bistetrahydropyranyloxycyclopentyl]-6-oxoheptanoate
CID 15224614
methyl 5(RS)-fluoro-7-{(1R,2R,3R,5S)-2-[3-oxo-octyl]-3,5-bistetrahydropyranyloxycyclopentyl]-6-oxoheptanoate
CID 15224615
7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 58601717
O-Tetrahydropyranyl Lubiprostone
CID 58601719
7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 58657876
7-[(2R,3S)-2-(4,4-difluoro-3-oxodecyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid
CID 58696576
7-[(2R,3R)-2-(4,4-difluoro-3-oxodecyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid
CID 66821676
7-[(1R,2R,3R,5S)-2-(4,4-difluoro-7-methyl-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 67578228
methyl 7-[(1S,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 68165545
7-[(1S,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 71171425
7-[2-(4,4-Difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid
CID 76835453
methyl 2-[(2R)-2-[(3S)-4,4-difluoro-3-hydroxyoctyl]-3-(oxan-2-yloxy)cyclopentyl]acetate
CID 89693069

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S,3R,5R)-5-fluoro-2-[(3S,4S)-4-methyl-3-(oxan-2-yloxy)nona-1,6-diynyl]-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid?
The IUPAC name of 7-[(1R,2S,3R,5R)-5-fluoro-2-[(3S,4S)-4-methyl-3-(oxan-2-yloxy)nona-1,6-diynyl]-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid (CID 15024624) is 7-[(1R,2S,3R,5R)-5-fluoro-2-[(3S,4S)-4-methyl-3-(oxan-2-yloxy)nona-1,6-diynyl]-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid.
What is the SMILES notation for 7-[(1R,2S,3R,5R)-5-fluoro-2-[(3S,4S)-4-methyl-3-(oxan-2-yloxy)nona-1,6-diynyl]-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid?
The canonical SMILES for 7-[(1R,2S,3R,5R)-5-fluoro-2-[(3S,4S)-4-methyl-3-(oxan-2-yloxy)nona-1,6-diynyl]-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid is CCC#CC[C@H](C)[C@@H](C#C[C@@H]1[C@@H](CC(=O)CCCCC(=O)O)[C@H](F)C[C@H]1OC1CCCCO1)OC1CCCCO1.
What is the InChIKey of 7-[(1R,2S,3R,5R)-5-fluoro-2-[(3S,4S)-4-methyl-3-(oxan-2-yloxy)nona-1,6-diynyl]-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid?
The InChIKey is RQIDSHPZTSIHIE-WSIRWGLTSA-N. The full InChI is InChI=1S/C32H47FO7/c1-3-4-5-12-23(2)28(39-31-15-8-10-19-37-31)18-17-25-26(21-24(34)13-6-7-14-30(35)36)27(33)22-29(25)40-32-16-9-11-20-38-32/h23,25-29,31-32H,3,6-16,19-22H2,1-2H3,(H,35,36)/t23-,25+,26+,27+,28+,29+,31?,32?/m0/s1.
What are the key properties of 7-[(1R,2S,3R,5R)-5-fluoro-2-[(3S,4S)-4-methyl-3-(oxan-2-yloxy)nona-1,6-diynyl]-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid?
7-[(1R,2S,3R,5R)-5-fluoro-2-[(3S,4S)-4-methyl-3-(oxan-2-yloxy)nona-1,6-diynyl]-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid has a molecular weight of 562.72 g/mol, XLogP of 5.83, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S,3R,5R)-5-fluoro-2-[(3S,4S)-4-methyl-3-(oxan-2-yloxy)nona-1,6-diynyl]-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid is sourced from PubChem (CID 15024624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).