(Z)-8-[(1R,2R,3R,5S)-2-(3,3-difluoropent-1-enyl)-3,5-dihydroxycyclopentyl]oct-6-en-2-one

C18H28F2O3 — CID 162283914

IUPAC(Z)-8-[(1R,2R,3R,5S)-2-(3,3-difluoropent-1-enyl)-3,5-dihydroxycyclopentyl]oct-6-en-2-one
SMILESCCC(F)(F)C=C[C@@H]1[C@@H](C/C=C\CCCC(C)=O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C18H28F2O3/c1-3-18(19,20)11-10-15-14(16(22)12-17(15)23)9-7-5-4-6-8-13(2)21/h5,7,10-11,14-17,22-23H,3-4,6,8-9,12H2,1-2H3/b7-5-,11-10?/t14-,15-,16+,17-/m1/s1
InChIKeySVFKWHWXOJRVIL-QJNQIZEKSA-N
MW330.42 g/mol
LogP3.65
Rot. Bonds9

About (Z)-8-[(1R,2R,3R,5S)-2-(3,3-difluoropent-1-enyl)-3,5-dihydroxycyclopentyl]oct-6-en-2-one

(Z)-8-[(1R,2R,3R,5S)-2-(3,3-difluoropent-1-enyl)-3,5-dihydroxycyclopentyl]oct-6-en-2-one (PubChem CID 162283914) has the molecular formula C18H28F2O3 and a molecular weight of 330.42 g/mol. Its IUPAC name is (Z)-8-[(1R,2R,3R,5S)-2-(3,3-difluoropent-1-enyl)-3,5-dihydroxycyclopentyl]oct-6-en-2-one.

Molecular Properties

Compound Name(Z)-8-[(1R,2R,3R,5S)-2-(3,3-difluoropent-1-enyl)-3,5-dihydroxycyclopentyl]oct-6-en-2-one
PubChem CID162283914
Molecular FormulaC18H28F2O3
Molecular Weight330.42 g/mol
Exact Mass330.20
IUPAC Name(Z)-8-[(1R,2R,3R,5S)-2-(3,3-difluoropent-1-enyl)-3,5-dihydroxycyclopentyl]oct-6-en-2-one
SMILESCCC(F)(F)C=C[C@@H]1[C@@H](C/C=C\CCCC(C)=O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C18H28F2O3/c1-3-18(19,20)11-10-15-14(16(22)12-17(15)23)9-7-5-4-6-8-13(2)21/h5,7,10-11,14-17,22-23H,3-4,6,8-9,12H2,1-2H3/b7-5-,11-10?/t14-,15-,16+,17-/m1/s1
InChIKeySVFKWHWXOJRVIL-QJNQIZEKSA-N
XLogP3.65
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(Z)-8-[(1R,2R,3R,5S)-2-(3,3-difluoro-5-phenoxypent-1-enyl)-3,5-dihydroxycyclopentyl]oct-6-en-2-one
CID 162282565
(Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluorooct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 101367758
7-[(1R,2R,3R,5S)-2-(3,3-difluoro-5-phenylpent-1-enyl)-3,5-dihydroxycyclopentyl]-N-ethylhept-5-enamide
CID 123551425
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 5283104
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 5281075
(Z)-7-[(2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 91885949
propan-2-yl (E)-7-[(1S,2S,3S,5R)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 124935051
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-non-1-enylcyclopentyl]hept-5-enoic acid
CID 54269454
(Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 95065785
7-(2-ethenyl-3,5-dihydroxycyclopentyl)hept-5-enamide
CID 123603173
CID 162267298
CID 162267298
ethyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoate
CID 70598644

Frequently Asked Questions

What is the IUPAC name of (Z)-8-[(1R,2R,3R,5S)-2-(3,3-difluoropent-1-enyl)-3,5-dihydroxycyclopentyl]oct-6-en-2-one?
The IUPAC name of (Z)-8-[(1R,2R,3R,5S)-2-(3,3-difluoropent-1-enyl)-3,5-dihydroxycyclopentyl]oct-6-en-2-one (CID 162283914) is (Z)-8-[(1R,2R,3R,5S)-2-(3,3-difluoropent-1-enyl)-3,5-dihydroxycyclopentyl]oct-6-en-2-one.
What is the SMILES notation for (Z)-8-[(1R,2R,3R,5S)-2-(3,3-difluoropent-1-enyl)-3,5-dihydroxycyclopentyl]oct-6-en-2-one?
The canonical SMILES for (Z)-8-[(1R,2R,3R,5S)-2-(3,3-difluoropent-1-enyl)-3,5-dihydroxycyclopentyl]oct-6-en-2-one is CCC(F)(F)C=C[C@@H]1[C@@H](C/C=C\CCCC(C)=O)[C@@H](O)C[C@H]1O.
What is the InChIKey of (Z)-8-[(1R,2R,3R,5S)-2-(3,3-difluoropent-1-enyl)-3,5-dihydroxycyclopentyl]oct-6-en-2-one?
The InChIKey is SVFKWHWXOJRVIL-QJNQIZEKSA-N. The full InChI is InChI=1S/C18H28F2O3/c1-3-18(19,20)11-10-15-14(16(22)12-17(15)23)9-7-5-4-6-8-13(2)21/h5,7,10-11,14-17,22-23H,3-4,6,8-9,12H2,1-2H3/b7-5-,11-10?/t14-,15-,16+,17-/m1/s1.
What are the key properties of (Z)-8-[(1R,2R,3R,5S)-2-(3,3-difluoropent-1-enyl)-3,5-dihydroxycyclopentyl]oct-6-en-2-one?
(Z)-8-[(1R,2R,3R,5S)-2-(3,3-difluoropent-1-enyl)-3,5-dihydroxycyclopentyl]oct-6-en-2-one has a molecular weight of 330.42 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-8-[(1R,2R,3R,5S)-2-(3,3-difluoropent-1-enyl)-3,5-dihydroxycyclopentyl]oct-6-en-2-one is sourced from PubChem (CID 162283914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).