methyl 5-[(3aS,5R,6S,6aR)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-3a-methoxy-4,5,6,6a-tetrahydrocyclopenta[d][1,3]thiazol-2-yl]pentanoate

C21H35NO5S — CID 23254898

IUPACmethyl 5-[(3aS,5R,6S,6aR)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-3a-methoxy-4,5,6,6a-tetrahydrocyclopenta[d][1,3]thiazol-2-yl]pentanoate
SMILESCCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@@]2(OC)N=C(CCCCC(=O)OC)S[C@H]12
InChIInChI=1S/C21H35NO5S/c1-4-5-6-9-15(23)12-13-16-17(24)14-21(27-3)20(16)28-18(22-21)10-7-8-11-19(25)26-2/h12-13,15-17,20,23-24H,4-11,14H2,1-3H3/b13-12+/t15-,16-,17+,20+,21-/m0/s1
InChIKeyKAFNUMNRCAGAOO-YLUPAZHLSA-N
MW413.58 g/mol
LogP3.45
Rot. Bonds12

About methyl 5-[(3aS,5R,6S,6aR)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-3a-methoxy-4,5,6,6a-tetrahydrocyclopenta[d][1,3]thiazol-2-yl]pentanoate

methyl 5-[(3aS,5R,6S,6aR)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-3a-methoxy-4,5,6,6a-tetrahydrocyclopenta[d][1,3]thiazol-2-yl]pentanoate (PubChem CID 23254898) has the molecular formula C21H35NO5S and a molecular weight of 413.58 g/mol. Its IUPAC name is methyl 5-[(3aS,5R,6S,6aR)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-3a-methoxy-4,5,6,6a-tetrahydrocyclopenta[d][1,3]thiazol-2-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(3aS,5R,6S,6aR)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-3a-methoxy-4,5,6,6a-tetrahydrocyclopenta[d][1,3]thiazol-2-yl]pentanoate
PubChem CID23254898
Molecular FormulaC21H35NO5S
Molecular Weight413.58 g/mol
Exact Mass413.22
IUPAC Namemethyl 5-[(3aS,5R,6S,6aR)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-3a-methoxy-4,5,6,6a-tetrahydrocyclopenta[d][1,3]thiazol-2-yl]pentanoate
SMILESCCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@@]2(OC)N=C(CCCCC(=O)OC)S[C@H]12
InChIInChI=1S/C21H35NO5S/c1-4-5-6-9-15(23)12-13-16-17(24)14-21(27-3)20(16)28-18(22-21)10-7-8-11-19(25)26-2/h12-13,15-17,20,23-24H,4-11,14H2,1-3H3/b13-12+/t15-,16-,17+,20+,21-/m0/s1
InChIKeyKAFNUMNRCAGAOO-YLUPAZHLSA-N
XLogP3.45
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.58
LogP ≤ 53.45
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'}

Analyze methyl 5-[(3aS,5R,6S,6aR)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-3a-methoxy-4,5,6,6a-tetrahydrocyclopenta[d][1,3]thiazol-2-yl]pentanoate with MolForge

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Related Compounds

methyl 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
CID 5282235
methyl 7-[4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]thiolan-2-yl]heptanoate
CID 70624657
methyl 7-hydroxy-7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 12832970
methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate
CID 10022931
methyl 7-[4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]-1,1-dioxothiolan-2-yl]heptanoate
CID 70624217
methyl 5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-1-oxo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]thiophen-2-yl]pentanoate
CID 70526059
methyl 5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]hexanoate
CID 146567807
methyl 7-[(1R,2S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoate
CID 70464286
methyl (E)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 11921381
methyl 7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 53394160
methyl 7-[3-(hydroxymethyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate
CID 70603463
methyl 7-[(1R,4S,5R)-2-acetyloxy-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopent-2-en-1-yl]heptanoate
CID 67813582

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3aS,5R,6S,6aR)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-3a-methoxy-4,5,6,6a-tetrahydrocyclopenta[d][1,3]thiazol-2-yl]pentanoate?
The IUPAC name of methyl 5-[(3aS,5R,6S,6aR)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-3a-methoxy-4,5,6,6a-tetrahydrocyclopenta[d][1,3]thiazol-2-yl]pentanoate (CID 23254898) is methyl 5-[(3aS,5R,6S,6aR)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-3a-methoxy-4,5,6,6a-tetrahydrocyclopenta[d][1,3]thiazol-2-yl]pentanoate.
What is the SMILES notation for methyl 5-[(3aS,5R,6S,6aR)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-3a-methoxy-4,5,6,6a-tetrahydrocyclopenta[d][1,3]thiazol-2-yl]pentanoate?
The canonical SMILES for methyl 5-[(3aS,5R,6S,6aR)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-3a-methoxy-4,5,6,6a-tetrahydrocyclopenta[d][1,3]thiazol-2-yl]pentanoate is CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@@]2(OC)N=C(CCCCC(=O)OC)S[C@H]12.
What is the InChIKey of methyl 5-[(3aS,5R,6S,6aR)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-3a-methoxy-4,5,6,6a-tetrahydrocyclopenta[d][1,3]thiazol-2-yl]pentanoate?
The InChIKey is KAFNUMNRCAGAOO-YLUPAZHLSA-N. The full InChI is InChI=1S/C21H35NO5S/c1-4-5-6-9-15(23)12-13-16-17(24)14-21(27-3)20(16)28-18(22-21)10-7-8-11-19(25)26-2/h12-13,15-17,20,23-24H,4-11,14H2,1-3H3/b13-12+/t15-,16-,17+,20+,21-/m0/s1.
What are the key properties of methyl 5-[(3aS,5R,6S,6aR)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-3a-methoxy-4,5,6,6a-tetrahydrocyclopenta[d][1,3]thiazol-2-yl]pentanoate?
methyl 5-[(3aS,5R,6S,6aR)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-3a-methoxy-4,5,6,6a-tetrahydrocyclopenta[d][1,3]thiazol-2-yl]pentanoate has a molecular weight of 413.58 g/mol, XLogP of 3.45, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3aS,5R,6S,6aR)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-3a-methoxy-4,5,6,6a-tetrahydrocyclopenta[d][1,3]thiazol-2-yl]pentanoate is sourced from PubChem (CID 23254898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).