methyl 2-[(2S,5R)-5-[(Z,1S)-10-(dimethylamino)-1-hydroxydec-4-enyl]oxolan-2-yl]acetate

C19H35NO4 — CID 10860788

IUPACmethyl 2-[(2S,5R)-5-[(Z,1S)-10-(dimethylamino)-1-hydroxydec-4-enyl]oxolan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1CC[C@H]([C@@H](O)CC/C=C\CCCCCN(C)C)O1
InChIInChI=1S/C19H35NO4/c1-20(2)14-10-8-6-4-5-7-9-11-17(21)18-13-12-16(24-18)15-19(22)23-3/h5,7,16-18,21H,4,6,8-15H2,1-3H3/b7-5-/t16-,17-,18+/m0/s1
InChIKeyKTYHQIGWLBBHEE-ZZGGFCQMSA-N
MW341.49 g/mol
LogP2.92
Rot. Bonds12

About methyl 2-[(2S,5R)-5-[(Z,1S)-10-(dimethylamino)-1-hydroxydec-4-enyl]oxolan-2-yl]acetate

methyl 2-[(2S,5R)-5-[(Z,1S)-10-(dimethylamino)-1-hydroxydec-4-enyl]oxolan-2-yl]acetate (PubChem CID 10860788) has the molecular formula C19H35NO4 and a molecular weight of 341.49 g/mol. Its IUPAC name is methyl 2-[(2S,5R)-5-[(Z,1S)-10-(dimethylamino)-1-hydroxydec-4-enyl]oxolan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,5R)-5-[(Z,1S)-10-(dimethylamino)-1-hydroxydec-4-enyl]oxolan-2-yl]acetate
PubChem CID10860788
Molecular FormulaC19H35NO4
Molecular Weight341.49 g/mol
Exact Mass341.26
IUPAC Namemethyl 2-[(2S,5R)-5-[(Z,1S)-10-(dimethylamino)-1-hydroxydec-4-enyl]oxolan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1CC[C@H]([C@@H](O)CC/C=C\CCCCCN(C)C)O1
InChIInChI=1S/C19H35NO4/c1-20(2)14-10-8-6-4-5-7-9-11-17(21)18-13-12-16(24-18)15-19(22)23-3/h5,7,16-18,21H,4,6,8-15H2,1-3H3/b7-5-/t16-,17-,18+/m0/s1
InChIKeyKTYHQIGWLBBHEE-ZZGGFCQMSA-N
XLogP2.92
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.49
LogP ≤ 52.92
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'}

Analyze methyl 2-[(2S,5R)-5-[(Z,1S)-10-(dimethylamino)-1-hydroxydec-4-enyl]oxolan-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 9-hydroxy-9-(5-pentyloxolan-2-yl)nonanoate
CID 54270622
methyl (Z)-19-[4-(dimethylamino)butanoyloxy]octacos-7-enoate
CID 71815122
methyl (Z)-16-[3-(dimethylamino)propylsulfanylcarbonyl-[(Z)-16-methoxy-16-oxohexadec-9-enyl]amino]hexadec-7-enoate
CID 118084745
methyl 2-[(3S,6S)-6-[(2S,5R)-5-[(7E,9E,13E)-hexadeca-7,9,13-trienyl]oxolan-2-yl]dioxan-3-yl]acetate
CID 101063471
methyl 14-methylpentadec-10-enoate
CID 118599301
methyl (E)-15-methylhexadec-11-enoate
CID 5364661
methyl 2-[(2R,5S,6S)-5-methyl-6-penta-2,4-dien-2-yloxan-2-yl]acetate
CID 123903616
methyl 16-[2-(dimethylamino)ethylsulfanylcarbonyl-(16-methoxy-16-oxohexadec-9-enyl)amino]hexadec-7-enoate
CID 123902267
3-(dimethylamino)propyl N,N-bis(octadec-9-enyl)carbamate
CID 123568767
(2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-hydroxy-2-[(2R,5S)-5-[(Z,1S)-1-hydroxypentadec-4-enyl]oxolan-2-yl]ethanone
CID 101383253
ethyl (2Z,5E,16R)-16-hydroxy-3-[(1S)-1-hydroxyethyl]-16-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]hexadeca-2,5-dienoate
CID 11433461
dimethyl (E)-triacont-15-enedioate
CID 10767955

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,5R)-5-[(Z,1S)-10-(dimethylamino)-1-hydroxydec-4-enyl]oxolan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,5R)-5-[(Z,1S)-10-(dimethylamino)-1-hydroxydec-4-enyl]oxolan-2-yl]acetate (CID 10860788) is methyl 2-[(2S,5R)-5-[(Z,1S)-10-(dimethylamino)-1-hydroxydec-4-enyl]oxolan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,5R)-5-[(Z,1S)-10-(dimethylamino)-1-hydroxydec-4-enyl]oxolan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,5R)-5-[(Z,1S)-10-(dimethylamino)-1-hydroxydec-4-enyl]oxolan-2-yl]acetate is COC(=O)C[C@@H]1CC[C@H]([C@@H](O)CC/C=C\CCCCCN(C)C)O1.
What is the InChIKey of methyl 2-[(2S,5R)-5-[(Z,1S)-10-(dimethylamino)-1-hydroxydec-4-enyl]oxolan-2-yl]acetate?
The InChIKey is KTYHQIGWLBBHEE-ZZGGFCQMSA-N. The full InChI is InChI=1S/C19H35NO4/c1-20(2)14-10-8-6-4-5-7-9-11-17(21)18-13-12-16(24-18)15-19(22)23-3/h5,7,16-18,21H,4,6,8-15H2,1-3H3/b7-5-/t16-,17-,18+/m0/s1.
What are the key properties of methyl 2-[(2S,5R)-5-[(Z,1S)-10-(dimethylamino)-1-hydroxydec-4-enyl]oxolan-2-yl]acetate?
methyl 2-[(2S,5R)-5-[(Z,1S)-10-(dimethylamino)-1-hydroxydec-4-enyl]oxolan-2-yl]acetate has a molecular weight of 341.49 g/mol, XLogP of 2.92, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,5R)-5-[(Z,1S)-10-(dimethylamino)-1-hydroxydec-4-enyl]oxolan-2-yl]acetate is sourced from PubChem (CID 10860788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).