7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-5-(oxan-2-yloxy)-3-phenylmethoxycyclopentyl]heptanoic acid

C25H38O6 — CID 121447711

IUPAC7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-5-(oxan-2-yloxy)-3-phenylmethoxycyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1[C@@H](CO)[C@H](OCc2ccccc2)C[C@@H]1OC1CCCCO1
InChIInChI=1S/C25H38O6/c26-17-21-20(12-6-1-2-7-13-24(27)28)23(31-25-14-8-9-15-29-25)16-22(21)30-18-19-10-4-3-5-11-19/h3-5,10-11,20-23,25-26H,1-2,6-9,12-18H2,(H,27,28)/t20-,21-,22-,23+,25?/m1/s1
InChIKeyXAHIIGGBJJXKAK-GGDOJKPSSA-N
MW434.57 g/mol
LogP4.54
Rot. Bonds13

About 7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-5-(oxan-2-yloxy)-3-phenylmethoxycyclopentyl]heptanoic acid

7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-5-(oxan-2-yloxy)-3-phenylmethoxycyclopentyl]heptanoic acid (PubChem CID 121447711) has the molecular formula C25H38O6 and a molecular weight of 434.57 g/mol. Its IUPAC name is 7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-5-(oxan-2-yloxy)-3-phenylmethoxycyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-5-(oxan-2-yloxy)-3-phenylmethoxycyclopentyl]heptanoic acid
PubChem CID121447711
Molecular FormulaC25H38O6
Molecular Weight434.57 g/mol
Exact Mass434.27
IUPAC Name7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-5-(oxan-2-yloxy)-3-phenylmethoxycyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1[C@@H](CO)[C@H](OCc2ccccc2)C[C@@H]1OC1CCCCO1
InChIInChI=1S/C25H38O6/c26-17-21-20(12-6-1-2-7-13-24(27)28)23(31-25-14-8-9-15-29-25)16-22(21)30-18-19-10-4-3-5-11-19/h3-5,10-11,20-23,25-26H,1-2,6-9,12-18H2,(H,27,28)/t20-,21-,22-,23+,25?/m1/s1
InChIKeyXAHIIGGBJJXKAK-GGDOJKPSSA-N
XLogP4.54
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[(1S,2S,3S,5R)-2-(methylamino)-3-(oxan-2-yloxy)-5-phenylmethoxycyclopentyl]hept-5-enoic acid
CID 54567887
(Z)-7-[(1S,2R,3R,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoic acid
CID 13218612
(Z)-7-[(1S,2R,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoic acid
CID 70531921
(E)-7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-2-enoic acid
CID 22807252
7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]heptanoic acid
CID 70390140
(Z)-7-[(1R,2R,3S,5S)-2-morpholin-4-yl-3-(oxan-2-yloxy)-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid
CID 70374255
7-[(1S,2S,3S,5R)-2-(7-chloro-3-oxohept-1-enyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 70633708
benzyl 7-[(1R,2R,3R,5R)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 71149931
7-[(2R,3R,5S)-2-(4,4-difluoro-7-methyl-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 162547036
7-[(1R,2R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 18636765
7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 58601717
7-[(1R,2R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylpropyl]-3-(oxan-2-yloxy)-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid
CID 18636811

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-5-(oxan-2-yloxy)-3-phenylmethoxycyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-5-(oxan-2-yloxy)-3-phenylmethoxycyclopentyl]heptanoic acid (CID 121447711) is 7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-5-(oxan-2-yloxy)-3-phenylmethoxycyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-5-(oxan-2-yloxy)-3-phenylmethoxycyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-5-(oxan-2-yloxy)-3-phenylmethoxycyclopentyl]heptanoic acid is O=C(O)CCCCCC[C@@H]1[C@@H](CO)[C@H](OCc2ccccc2)C[C@@H]1OC1CCCCO1.
What is the InChIKey of 7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-5-(oxan-2-yloxy)-3-phenylmethoxycyclopentyl]heptanoic acid?
The InChIKey is XAHIIGGBJJXKAK-GGDOJKPSSA-N. The full InChI is InChI=1S/C25H38O6/c26-17-21-20(12-6-1-2-7-13-24(27)28)23(31-25-14-8-9-15-29-25)16-22(21)30-18-19-10-4-3-5-11-19/h3-5,10-11,20-23,25-26H,1-2,6-9,12-18H2,(H,27,28)/t20-,21-,22-,23+,25?/m1/s1.
What are the key properties of 7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-5-(oxan-2-yloxy)-3-phenylmethoxycyclopentyl]heptanoic acid?
7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-5-(oxan-2-yloxy)-3-phenylmethoxycyclopentyl]heptanoic acid has a molecular weight of 434.57 g/mol, XLogP of 4.54, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-5-(oxan-2-yloxy)-3-phenylmethoxycyclopentyl]heptanoic acid is sourced from PubChem (CID 121447711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).