(Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[[4-(4-methoxyphenyl)thiophen-2-yl]methoxy]-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid

C28H37NO6S — CID 12941398

IUPAC(Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[[4-(4-methoxyphenyl)thiophen-2-yl]methoxy]-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid
SMILESCOc1ccc(-c2csc(CO[C@H]3C[C@@H](O)[C@H](N4CCOCC4)[C@H]3C/C=C\CCCC(=O)O)c2)cc1
InChIInChI=1S/C28H37NO6S/c1-33-22-10-8-20(9-11-22)21-16-23(36-19-21)18-35-26-17-25(30)28(29-12-14-34-15-13-29)24(26)6-4-2-3-5-7-27(31)32/h2,4,8-11,16,19,24-26,28,30H,3,5-7,12-15,17-18H2,1H3,(H,31,32)/b4-2-/t24-,25+,26-,28+/m0/s1
InChIKeyZDGWMOHMPYKBII-VFMZAOHTSA-N
MW515.67 g/mol
LogP4.59
Rot. Bonds12

About (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[[4-(4-methoxyphenyl)thiophen-2-yl]methoxy]-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[[4-(4-methoxyphenyl)thiophen-2-yl]methoxy]-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid (PubChem CID 12941398) has the molecular formula C28H37NO6S and a molecular weight of 515.67 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[[4-(4-methoxyphenyl)thiophen-2-yl]methoxy]-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[[4-(4-methoxyphenyl)thiophen-2-yl]methoxy]-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid
PubChem CID12941398
Molecular FormulaC28H37NO6S
Molecular Weight515.67 g/mol
Exact Mass515.23
IUPAC Name(Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[[4-(4-methoxyphenyl)thiophen-2-yl]methoxy]-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid
SMILESCOc1ccc(-c2csc(CO[C@H]3C[C@@H](O)[C@H](N4CCOCC4)[C@H]3C/C=C\CCCC(=O)O)c2)cc1
InChIInChI=1S/C28H37NO6S/c1-33-22-10-8-20(9-11-22)21-16-23(36-19-21)18-35-26-17-25(30)28(29-12-14-34-15-13-29)24(26)6-4-2-3-5-7-27(31)32/h2,4,8-11,16,19,24-26,28,30H,3,5-7,12-15,17-18H2,1H3,(H,31,32)/b4-2-/t24-,25+,26-,28+/m0/s1
InChIKeyZDGWMOHMPYKBII-VFMZAOHTSA-N
XLogP4.59
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.67
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[[4-(4-methoxyphenyl)thiophen-2-yl]methoxy]-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[[4-(4-methoxyphenyl)thiophen-2-yl]methoxy]-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid (CID 12941398) is (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[[4-(4-methoxyphenyl)thiophen-2-yl]methoxy]-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[[4-(4-methoxyphenyl)thiophen-2-yl]methoxy]-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[[4-(4-methoxyphenyl)thiophen-2-yl]methoxy]-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid is COc1ccc(-c2csc(CO[C@H]3C[C@@H](O)[C@H](N4CCOCC4)[C@H]3C/C=C\CCCC(=O)O)c2)cc1.
What is the InChIKey of (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[[4-(4-methoxyphenyl)thiophen-2-yl]methoxy]-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid?
The InChIKey is ZDGWMOHMPYKBII-VFMZAOHTSA-N. The full InChI is InChI=1S/C28H37NO6S/c1-33-22-10-8-20(9-11-22)21-16-23(36-19-21)18-35-26-17-25(30)28(29-12-14-34-15-13-29)24(26)6-4-2-3-5-7-27(31)32/h2,4,8-11,16,19,24-26,28,30H,3,5-7,12-15,17-18H2,1H3,(H,31,32)/b4-2-/t24-,25+,26-,28+/m0/s1.
What are the key properties of (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[[4-(4-methoxyphenyl)thiophen-2-yl]methoxy]-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[[4-(4-methoxyphenyl)thiophen-2-yl]methoxy]-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid has a molecular weight of 515.67 g/mol, XLogP of 4.59, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[[4-(4-methoxyphenyl)thiophen-2-yl]methoxy]-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 12941398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).