methyl 7-[(1S,2S,3S,5R)-5-hydroxy-2-morpholin-4-yl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

C22H37NO6 — CID 54200942

IUPACmethyl 7-[(1S,2S,3S,5R)-5-hydroxy-2-morpholin-4-yl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
SMILESCOC(=O)CCCC=CC[C@H]1[C@H](N2CCOCC2)[C@@H](OC2CCCCO2)C[C@H]1O
InChIInChI=1S/C22H37NO6/c1-26-20(25)9-5-3-2-4-8-17-18(24)16-19(29-21-10-6-7-13-28-21)22(17)23-11-14-27-15-12-23/h2,4,17-19,21-22,24H,3,5-16H2,1H3/t17-,18-,19+,21?,22+/m1/s1
InChIKeyPPEOEXFQELNVMT-AHQOGOERSA-N
MW411.54 g/mol
LogP2.27
Rot. Bonds9

About methyl 7-[(1S,2S,3S,5R)-5-hydroxy-2-morpholin-4-yl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

methyl 7-[(1S,2S,3S,5R)-5-hydroxy-2-morpholin-4-yl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (PubChem CID 54200942) has the molecular formula C22H37NO6 and a molecular weight of 411.54 g/mol. Its IUPAC name is methyl 7-[(1S,2S,3S,5R)-5-hydroxy-2-morpholin-4-yl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1S,2S,3S,5R)-5-hydroxy-2-morpholin-4-yl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
PubChem CID54200942
Molecular FormulaC22H37NO6
Molecular Weight411.54 g/mol
Exact Mass411.26
IUPAC Namemethyl 7-[(1S,2S,3S,5R)-5-hydroxy-2-morpholin-4-yl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
SMILESCOC(=O)CCCC=CC[C@H]1[C@H](N2CCOCC2)[C@@H](OC2CCCCO2)C[C@H]1O
InChIInChI=1S/C22H37NO6/c1-26-20(25)9-5-3-2-4-8-17-18(24)16-19(29-21-10-6-7-13-28-21)22(17)23-11-14-27-15-12-23/h2,4,17-19,21-22,24H,3,5-16H2,1H3/t17-,18-,19+,21?,22+/m1/s1
InChIKeyPPEOEXFQELNVMT-AHQOGOERSA-N
XLogP2.27
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 52.27
H-Bond Donors ≤ 51
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 7-[(1S,2S,3S,5R)-5-hydroxy-2-morpholin-4-yl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 7-[(2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 91340586
methyl 7-[(1R,2R,3R,5S)-2-(3,3-difluorooct-1-enyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 68865978
methyl 7-[(1R,2R,3R,5S)-5-hydroxy-2-[3-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 70485134
methyl (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methyldec-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 70578013
methyl (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-6-ynyl]cyclopentyl]hept-5-enoate
CID 70548451
methyl (Z)-7-[(1R,2R,3R,5R)-5-hydroxy-2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 70550222
methyl 7-[(1R,2R,3R,5S)-3-hydroxy-2-morpholin-4-yl-5-[[4-(2-phenylethyl)phenyl]methoxy]cyclopentyl]hept-5-enoate
CID 54220789
methyl 7-[(1S,2R,3R,5S)-2-[3-(4-chlorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 56630541
methyl (Z)-7-[(1R,2R,3R,5R)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 70550373
(Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E)-oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 15199063
(Z)-7-[(1S,2R,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoic acid
CID 70531921
(Z)-7-[(1S,2R,3R,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoic acid
CID 13218612

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1S,2S,3S,5R)-5-hydroxy-2-morpholin-4-yl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The IUPAC name of methyl 7-[(1S,2S,3S,5R)-5-hydroxy-2-morpholin-4-yl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (CID 54200942) is methyl 7-[(1S,2S,3S,5R)-5-hydroxy-2-morpholin-4-yl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(1S,2S,3S,5R)-5-hydroxy-2-morpholin-4-yl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl 7-[(1S,2S,3S,5R)-5-hydroxy-2-morpholin-4-yl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is COC(=O)CCCC=CC[C@H]1[C@H](N2CCOCC2)[C@@H](OC2CCCCO2)C[C@H]1O.
What is the InChIKey of methyl 7-[(1S,2S,3S,5R)-5-hydroxy-2-morpholin-4-yl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The InChIKey is PPEOEXFQELNVMT-AHQOGOERSA-N. The full InChI is InChI=1S/C22H37NO6/c1-26-20(25)9-5-3-2-4-8-17-18(24)16-19(29-21-10-6-7-13-28-21)22(17)23-11-14-27-15-12-23/h2,4,17-19,21-22,24H,3,5-16H2,1H3/t17-,18-,19+,21?,22+/m1/s1.
What are the key properties of methyl 7-[(1S,2S,3S,5R)-5-hydroxy-2-morpholin-4-yl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
methyl 7-[(1S,2S,3S,5R)-5-hydroxy-2-morpholin-4-yl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate has a molecular weight of 411.54 g/mol, XLogP of 2.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1S,2S,3S,5R)-5-hydroxy-2-morpholin-4-yl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 54200942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).