methyl 7-[(3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-[2-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoate

C25H37F3O5 — CID 162577257

IUPACmethyl 7-[(3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-[2-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCCC1C(CC[C@@H](O)CCc2ccccc2C(F)(F)F)[C@H](O)C[C@@H]1O
InChIInChI=1S/C25H37F3O5/c1-33-24(32)11-5-3-2-4-9-19-20(23(31)16-22(19)30)15-14-18(29)13-12-17-8-6-7-10-21(17)25(26,27)28/h6-8,10,18-20,22-23,29-31H,2-5,9,11-16H2,1H3/t18-,19?,20?,22-,23+/m0/s1
InChIKeyODHFPYOANIXDST-ZCEZJHDXSA-N
MW474.56 g/mol
LogP4.65
Rot. Bonds13

About methyl 7-[(3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-[2-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoate

methyl 7-[(3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-[2-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoate (PubChem CID 162577257) has the molecular formula C25H37F3O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is methyl 7-[(3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-[2-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-[2-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoate
PubChem CID162577257
Molecular FormulaC25H37F3O5
Molecular Weight474.56 g/mol
Exact Mass474.26
IUPAC Namemethyl 7-[(3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-[2-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCCC1C(CC[C@@H](O)CCc2ccccc2C(F)(F)F)[C@H](O)C[C@@H]1O
InChIInChI=1S/C25H37F3O5/c1-33-24(32)11-5-3-2-4-9-19-20(23(31)16-22(19)30)15-14-18(29)13-12-17-8-6-7-10-21(17)25(26,27)28/h6-8,10,18-20,22-23,29-31H,2-5,9,11-16H2,1H3/t18-,19?,20?,22-,23+/m0/s1
InChIKeyODHFPYOANIXDST-ZCEZJHDXSA-N
XLogP4.65
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-thiophen-2-ylsulfanylbutyl)cyclopentyl]heptanoate
CID 10646311
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-N-(1,3-dihydroxypropan-2-yl)heptanamide
CID 59247963
methyl 7-[(2R,3R,5S)-2-ethyl-3,5-dihydroxycyclopentyl]heptanoate
CID 59071370
10-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-1-hydroxy-2-(hydroxymethyl)decan-4-one
CID 58090945
actinium;methyl 7-[(2R,3S,5S)-2-ethyl-3,5-dihydroxycyclopentyl]heptanoate
CID 59071395
propan-2-yl 7-[(1R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate
CID 71057180
7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid;methanol;methyl 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate
CID 159222651
7-[(1R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenylbutyl]cyclopentyl]heptanoic acid
CID 70853247
[(1R,2R,3S,4S)-4-benzoyloxy-3-(3-hydroxyoctyl)-2-(5-methoxy-5-oxopentyl)cyclopentyl] benzoate
CID 10674270
(1S,3R,4R,5S)-4-[(3R)-3-hydroxy-5-phenylpentyl]-5-(methoxymethyl)cyclopentane-1,3-diol
CID 166958638
methyl 7-[(1R,2R,5S)-2-[(3R)-4-(2,4-difluorophenyl)sulfanyl-3-hydroxybutyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]heptanoate
CID 58654680
7-[(1R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-3-[8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclopentyl]heptanoic acid
CID 70954434

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-[2-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-[2-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoate (CID 162577257) is methyl 7-[(3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-[2-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-[2-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-[2-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoate is COC(=O)CCCCCCC1C(CC[C@@H](O)CCc2ccccc2C(F)(F)F)[C@H](O)C[C@@H]1O.
What is the InChIKey of methyl 7-[(3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-[2-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoate?
The InChIKey is ODHFPYOANIXDST-ZCEZJHDXSA-N. The full InChI is InChI=1S/C25H37F3O5/c1-33-24(32)11-5-3-2-4-9-19-20(23(31)16-22(19)30)15-14-18(29)13-12-17-8-6-7-10-21(17)25(26,27)28/h6-8,10,18-20,22-23,29-31H,2-5,9,11-16H2,1H3/t18-,19?,20?,22-,23+/m0/s1.
What are the key properties of methyl 7-[(3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-[2-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoate?
methyl 7-[(3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-[2-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoate has a molecular weight of 474.56 g/mol, XLogP of 4.65, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-[2-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoate is sourced from PubChem (CID 162577257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).