propan-2-yl 7-[(2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-4-ynyl)cyclopentyl]heptanoate

C26H38O5 — CID 121289653

IUPACpropan-2-yl 7-[(2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-4-ynyl)cyclopentyl]heptanoate
SMILESCC(C)OC(=O)CCCCCCC1[C@@H](CCC(O)C#Cc2ccccc2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C26H38O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h5-7,10-11,19,21-25,27-29H,3-4,8-9,12-13,16-18H2,1-2H3/t21?,22?,23-,24+,25-/m1/s1
InChIKeyPEENDXIERAOKOK-GRDUHSLKSA-N
MW430.59 g/mol
LogP3.83
Rot. Bonds11

About propan-2-yl 7-[(2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-4-ynyl)cyclopentyl]heptanoate

propan-2-yl 7-[(2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-4-ynyl)cyclopentyl]heptanoate (PubChem CID 121289653) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is propan-2-yl 7-[(2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-4-ynyl)cyclopentyl]heptanoate.

Molecular Properties

Compound Namepropan-2-yl 7-[(2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-4-ynyl)cyclopentyl]heptanoate
PubChem CID121289653
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Namepropan-2-yl 7-[(2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-4-ynyl)cyclopentyl]heptanoate
SMILESCC(C)OC(=O)CCCCCCC1[C@@H](CCC(O)C#Cc2ccccc2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C26H38O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h5-7,10-11,19,21-25,27-29H,3-4,8-9,12-13,16-18H2,1-2H3/t21?,22?,23-,24+,25-/m1/s1
InChIKeyPEENDXIERAOKOK-GRDUHSLKSA-N
XLogP3.83
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 7-[(1R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate
CID 71057180
4-amino-2-(3-hydroxy-5-phenylpent-4-ynyl)-3-(7-propan-2-yloxyheptyl)cyclopentan-1-ol
CID 91575983
propan-2-yl 7-[(3R,5S)-2-[3-(3-fluoro-4-pyridinyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate
CID 126625970
7-[(2R,3R,5S)-2-[5-(2,3-difluorophenyl)-3-hydroxypent-4-ynyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 154531014
methyl 6-hydroxy-8-phenyloct-7-ynoate
CID 170782800
propan-2-yl 7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]heptanoate
CID 118530939
propan-2-yl 7-[(1S,3R)-3-hydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate
CID 71073553
propan-2-yl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate
CID 59962083
propan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate
CID 90821985
methyl (4S)-4-hydroxy-6-phenylhex-5-ynoate
CID 15659536
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenoxybutyl]cyclopentyl]heptanoate
CID 59294067
methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-thiophen-2-ylsulfanylbutyl)cyclopentyl]heptanoate
CID 10646311

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[(2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-4-ynyl)cyclopentyl]heptanoate?
The IUPAC name of propan-2-yl 7-[(2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-4-ynyl)cyclopentyl]heptanoate (CID 121289653) is propan-2-yl 7-[(2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-4-ynyl)cyclopentyl]heptanoate.
What is the SMILES notation for propan-2-yl 7-[(2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-4-ynyl)cyclopentyl]heptanoate?
The canonical SMILES for propan-2-yl 7-[(2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-4-ynyl)cyclopentyl]heptanoate is CC(C)OC(=O)CCCCCCC1[C@@H](CCC(O)C#Cc2ccccc2)[C@H](O)C[C@@H]1O.
What is the InChIKey of propan-2-yl 7-[(2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-4-ynyl)cyclopentyl]heptanoate?
The InChIKey is PEENDXIERAOKOK-GRDUHSLKSA-N. The full InChI is InChI=1S/C26H38O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h5-7,10-11,19,21-25,27-29H,3-4,8-9,12-13,16-18H2,1-2H3/t21?,22?,23-,24+,25-/m1/s1.
What are the key properties of propan-2-yl 7-[(2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-4-ynyl)cyclopentyl]heptanoate?
propan-2-yl 7-[(2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-4-ynyl)cyclopentyl]heptanoate has a molecular weight of 430.59 g/mol, XLogP of 3.83, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[(2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-4-ynyl)cyclopentyl]heptanoate is sourced from PubChem (CID 121289653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).