(4S,5S)-5-[hydroxy-[(2S,3S)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxiran-2-yl]methyl]-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one

C28H40O5 — CID 101372822

IUPAC(4S,5S)-5-[hydroxy-[(2S,3S)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxiran-2-yl]methyl]-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one
SMILESCCCCC/C=C\C[C@H]1C=CC(=O)[C@@H]1C(O)[C@@H]1O[C@H]1CCCCOCc1ccc(OC)cc1
InChIInChI=1S/C28H40O5/c1-3-4-5-6-7-8-11-22-15-18-24(29)26(22)27(30)28-25(33-28)12-9-10-19-32-20-21-13-16-23(31-2)17-14-21/h7-8,13-18,22,25-28,30H,3-6,9-12,19-20H2,1-2H3/b8-7-/t22-,25-,26+,27?,28+/m0/s1
InChIKeyZERQIXDWLVWEMJ-GDUANSKGSA-N
MW456.62 g/mol
LogP5.41
Rot. Bonds16

About (4S,5S)-5-[hydroxy-[(2S,3S)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxiran-2-yl]methyl]-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one

(4S,5S)-5-[hydroxy-[(2S,3S)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxiran-2-yl]methyl]-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one (PubChem CID 101372822) has the molecular formula C28H40O5 and a molecular weight of 456.62 g/mol. Its IUPAC name is (4S,5S)-5-[hydroxy-[(2S,3S)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxiran-2-yl]methyl]-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5S)-5-[hydroxy-[(2S,3S)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxiran-2-yl]methyl]-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one
PubChem CID101372822
Molecular FormulaC28H40O5
Molecular Weight456.62 g/mol
Exact Mass456.29
IUPAC Name(4S,5S)-5-[hydroxy-[(2S,3S)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxiran-2-yl]methyl]-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one
SMILESCCCCC/C=C\C[C@H]1C=CC(=O)[C@@H]1C(O)[C@@H]1O[C@H]1CCCCOCc1ccc(OC)cc1
InChIInChI=1S/C28H40O5/c1-3-4-5-6-7-8-11-22-15-18-24(29)26(22)27(30)28-25(33-28)12-9-10-19-32-20-21-13-16-23(31-2)17-14-21/h7-8,13-18,22,25-28,30H,3-6,9-12,19-20H2,1-2H3/b8-7-/t22-,25-,26+,27?,28+/m0/s1
InChIKeyZERQIXDWLVWEMJ-GDUANSKGSA-N
XLogP5.41
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S,5S)-5-[hydroxy-[(2S,3S)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxiran-2-yl]methyl]-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one with MolForge

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Related Compounds

methyl 4-[(2R,3S)-3-[hydroxy-[(2S)-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]methyl]oxiran-2-yl]butanoate
CID 122364732
(4S)-5-[(Z,3S)-1-hydroxy-3-methyloct-5-enyl]-4-[(Z)-7-[(4-methoxyphenyl)methoxy]hept-2-enyl]cyclopent-2-en-1-one
CID 122660147
(4S)-4-[(Z)-7-[(4-methoxyphenyl)methoxy]hept-2-enyl]-5-[(Z,4S)-4-methylnon-6-en-2-yl]cyclopent-2-en-1-one
CID 122660151
(2S,3R)-2-(chloromethyl)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxirane
CID 53495401
1-methoxy-4-(octoxymethyl)benzene
CID 11288168
(1S)-1-[(2S,3R)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]ethanol
CID 11149422
(E,2S)-8-[(2S,3R)-3-[(4-methoxyphenyl)methoxymethyl]oxiran-2-yl]-1-phenylmethoxyoct-6-en-2-ol
CID 101233356
[(E)-hexacos-15-enoxy]methylbenzene
CID 58900689
[(Z)-pentadec-6-enoxy]methylbenzene
CID 10591538
5-(1-hydroxypentadecyl)-4-[(4-methoxyphenyl)methoxymethyl]-1,3-oxazolidin-2-one
CID 142703858
(2S)-2-[(4R,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methoxy]ethanol
CID 11003716
2-[(Z)-10-methoxydec-2-enyl]-3-pentyloxirane
CID 87533114

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[hydroxy-[(2S,3S)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxiran-2-yl]methyl]-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one?
The IUPAC name of (4S,5S)-5-[hydroxy-[(2S,3S)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxiran-2-yl]methyl]-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one (CID 101372822) is (4S,5S)-5-[hydroxy-[(2S,3S)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxiran-2-yl]methyl]-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one.
What is the SMILES notation for (4S,5S)-5-[hydroxy-[(2S,3S)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxiran-2-yl]methyl]-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one?
The canonical SMILES for (4S,5S)-5-[hydroxy-[(2S,3S)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxiran-2-yl]methyl]-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one is CCCCC/C=C\C[C@H]1C=CC(=O)[C@@H]1C(O)[C@@H]1O[C@H]1CCCCOCc1ccc(OC)cc1.
What is the InChIKey of (4S,5S)-5-[hydroxy-[(2S,3S)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxiran-2-yl]methyl]-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one?
The InChIKey is ZERQIXDWLVWEMJ-GDUANSKGSA-N. The full InChI is InChI=1S/C28H40O5/c1-3-4-5-6-7-8-11-22-15-18-24(29)26(22)27(30)28-25(33-28)12-9-10-19-32-20-21-13-16-23(31-2)17-14-21/h7-8,13-18,22,25-28,30H,3-6,9-12,19-20H2,1-2H3/b8-7-/t22-,25-,26+,27?,28+/m0/s1.
What are the key properties of (4S,5S)-5-[hydroxy-[(2S,3S)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxiran-2-yl]methyl]-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one?
(4S,5S)-5-[hydroxy-[(2S,3S)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxiran-2-yl]methyl]-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one has a molecular weight of 456.62 g/mol, XLogP of 5.41, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-[hydroxy-[(2S,3S)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxiran-2-yl]methyl]-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one is sourced from PubChem (CID 101372822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).