methyl (Z)-7-[(1S,2S,3S,5R)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylhept-5-enoate

C27H36O7Se — CID 88799835

IUPACmethyl (Z)-7-[(1S,2S,3S,5R)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylhept-5-enoate
SMILESCOC(=O)C(CC/C=C\C[C@H]1[C@H](C=O)[C@@H](OC2CCCCO2)C[C@H]1OC(C)=O)[Se]c1ccccc1
InChIInChI=1S/C27H36O7Se/c1-19(29)33-23-17-24(34-26-15-9-10-16-32-26)22(18-28)21(23)13-7-4-8-14-25(27(30)31-2)35-20-11-5-3-6-12-20/h3-7,11-12,18,21-26H,8-10,13-17H2,1-2H3/b7-4-/t21-,22-,23+,24-,25?,26?/m0/s1
InChIKeyYXUPJPDOKUVTIW-RTAVIRPTSA-N
MW551.54 g/mol
LogP3.38
Rot. Bonds12

About methyl (Z)-7-[(1S,2S,3S,5R)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylhept-5-enoate

methyl (Z)-7-[(1S,2S,3S,5R)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylhept-5-enoate (PubChem CID 88799835) has the molecular formula C27H36O7Se and a molecular weight of 551.54 g/mol. Its IUPAC name is methyl (Z)-7-[(1S,2S,3S,5R)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylhept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1S,2S,3S,5R)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylhept-5-enoate
PubChem CID88799835
Molecular FormulaC27H36O7Se
Molecular Weight551.54 g/mol
Exact Mass552.16
IUPAC Namemethyl (Z)-7-[(1S,2S,3S,5R)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylhept-5-enoate
SMILESCOC(=O)C(CC/C=C\C[C@H]1[C@H](C=O)[C@@H](OC2CCCCO2)C[C@H]1OC(C)=O)[Se]c1ccccc1
InChIInChI=1S/C27H36O7Se/c1-19(29)33-23-17-24(34-26-15-9-10-16-32-26)22(18-28)21(23)13-7-4-8-14-25(27(30)31-2)35-20-11-5-3-6-12-20/h3-7,11-12,18,21-26H,8-10,13-17H2,1-2H3/b7-4-/t21-,22-,23+,24-,25?,26?/m0/s1
InChIKeyYXUPJPDOKUVTIW-RTAVIRPTSA-N
XLogP3.38
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.54
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

dimethyl 2-[(1S,4S,7R)-5-oxo-3-phenylselanyl-2-oxabicyclo[2.2.1]heptan-7-yl]propanedioate
CID 11090588
2-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]cyclopentyl]acetaldehyde
CID 11330416
(3S,3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3-phenylselanyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 13216453
(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3a-phenylselanyl-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 13216457
Methyl 7-[5-hydroxy-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylheptanoate
CID 20395103
2-[5-Hydroxy-2-(3-hydroxy-3-methyl-4-phenylbutyl)-3-(oxan-2-yloxy)cyclopentyl]acetic acid
CID 21450050
2-[5-Hydroxy-2-(3-hydroxy-3-methyl-4-phenylbutyl)-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde
CID 21450054
2-[5-Hydroxy-2-(3-hydroxy-4-phenylpentyl)-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde
CID 21450057
2-[(1S,2S,3S,5R)-5-hydroxy-2-(3-hydroxy-3-methyl-4-phenylbutyl)-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde
CID 22796215
2-[(1S,2S,3S,5R)-5-hydroxy-2-(3-hydroxy-3-methyl-4-phenylbutyl)-3-(oxan-2-yloxy)cyclopentyl]acetic acid
CID 22796216
2-[(2S,3S,5R)-5-hydroxy-2-(3-hydroxy-4-phenylpentyl)-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde
CID 22796217
methyl 7-[(1R,2S,3R,5S)-5-hydroxy-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylheptanoate
CID 22801290

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1S,2S,3S,5R)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylhept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1S,2S,3S,5R)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylhept-5-enoate (CID 88799835) is methyl (Z)-7-[(1S,2S,3S,5R)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylhept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1S,2S,3S,5R)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylhept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1S,2S,3S,5R)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylhept-5-enoate is COC(=O)C(CC/C=C\C[C@H]1[C@H](C=O)[C@@H](OC2CCCCO2)C[C@H]1OC(C)=O)[Se]c1ccccc1.
What is the InChIKey of methyl (Z)-7-[(1S,2S,3S,5R)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylhept-5-enoate?
The InChIKey is YXUPJPDOKUVTIW-RTAVIRPTSA-N. The full InChI is InChI=1S/C27H36O7Se/c1-19(29)33-23-17-24(34-26-15-9-10-16-32-26)22(18-28)21(23)13-7-4-8-14-25(27(30)31-2)35-20-11-5-3-6-12-20/h3-7,11-12,18,21-26H,8-10,13-17H2,1-2H3/b7-4-/t21-,22-,23+,24-,25?,26?/m0/s1.
What are the key properties of methyl (Z)-7-[(1S,2S,3S,5R)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylhept-5-enoate?
methyl (Z)-7-[(1S,2S,3S,5R)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylhept-5-enoate has a molecular weight of 551.54 g/mol, XLogP of 3.38, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1S,2S,3S,5R)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]-2-phenylselanylhept-5-enoate is sourced from PubChem (CID 88799835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).