methyl 11-hydroxy-11-[(2R,5R)-4-hydroxy-5-pentyloxolan-2-yl]undeca-5,8-dienoate

C21H36O5 — CID 91121807

IUPACmethyl 11-hydroxy-11-[(2R,5R)-4-hydroxy-5-pentyloxolan-2-yl]undeca-5,8-dienoate
SMILESCCCCC[C@H]1O[C@@H](C(O)CC=CCC=CCCCC(=O)OC)CC1O
InChIInChI=1S/C21H36O5/c1-3-4-10-14-19-18(23)16-20(26-19)17(22)13-11-8-6-5-7-9-12-15-21(24)25-2/h5,7-8,11,17-20,22-23H,3-4,6,9-10,12-16H2,1-2H3/t17?,18?,19-,20-/m1/s1
InChIKeySCGUGWCBFXDWNE-NTFDOXNWSA-N
MW368.51 g/mol
LogP3.68
Rot. Bonds13

About methyl 11-hydroxy-11-[(2R,5R)-4-hydroxy-5-pentyloxolan-2-yl]undeca-5,8-dienoate

methyl 11-hydroxy-11-[(2R,5R)-4-hydroxy-5-pentyloxolan-2-yl]undeca-5,8-dienoate (PubChem CID 91121807) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is methyl 11-hydroxy-11-[(2R,5R)-4-hydroxy-5-pentyloxolan-2-yl]undeca-5,8-dienoate.

Molecular Properties

Compound Namemethyl 11-hydroxy-11-[(2R,5R)-4-hydroxy-5-pentyloxolan-2-yl]undeca-5,8-dienoate
PubChem CID91121807
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Namemethyl 11-hydroxy-11-[(2R,5R)-4-hydroxy-5-pentyloxolan-2-yl]undeca-5,8-dienoate
SMILESCCCCC[C@H]1O[C@@H](C(O)CC=CCC=CCCCC(=O)OC)CC1O
InChIInChI=1S/C21H36O5/c1-3-4-10-14-19-18(23)16-20(26-19)17(22)13-11-8-6-5-7-9-12-15-21(24)25-2/h5,7-8,11,17-20,22-23H,3-4,6,9-10,12-16H2,1-2H3/t17?,18?,19-,20-/m1/s1
InChIKeySCGUGWCBFXDWNE-NTFDOXNWSA-N
XLogP3.68
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.68
H-Bond Donors ≤ 52
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 11-hydroxy-11-[(2R,5R)-4-hydroxy-5-pentyloxolan-2-yl]undeca-5,8-dienoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 8-[(2S,3R,5R)-3-hydroxy-5-(1-hydroxyhexyl)oxolan-2-yl]octanoate
CID 11221640
(5Z,8R,9Z,11S)-8,11-dihydroxy-11-[(2S,4R,5R)-4-hydroxy-5-pentyloxolan-2-yl]undeca-5,9-dienoic acid
CID 131840148
(5Z,8R,9Z,11S)-8,11-dihydroxy-11-[(2R,4S,5R)-4-hydroxy-5-pentyloxolan-2-yl]undeca-5,9-dienoic acid
CID 131840150
methyl (5E,8E,11E)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate
CID 13049246
methyl 8-[3-hydroxy-5-[1-(2-hydroxyethoxy)hexyl]oxolan-2-yl]octanoate
CID 100958319
methyl (5Z)-icosa-5,8,11,14-tetraenoate
CID 141409710
methyl (5Z,8Z)-10-[(2R,3S)-3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate
CID 125183159
methyl (5Z,11Z,14Z)-8,9-bis(trimethylsilyloxy)icosa-5,11,14-trienoate
CID 91738906
(Z,8R)-8-hydroxy-8-[(2R,4S,5R)-4-hydroxy-5-[(E,3R)-3-hydroxyoct-1-enyl]oxolan-2-yl]oct-5-enoic acid
CID 131840242
(Z,8R)-8-hydroxy-8-[(2S,4S,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]oxolan-2-yl]oct-5-enoic acid
CID 131840247
(2S,3S,5S)-5-[(1S)-1-hydroxyheptyl]-2-pentyloxolan-3-ol
CID 101465575
methyl (5Z,8Z,11R,12E,14R,15S)-11,14,15-trihydroxyicosa-5,8,12-trienoate
CID 11610350

Frequently Asked Questions

What is the IUPAC name of methyl 11-hydroxy-11-[(2R,5R)-4-hydroxy-5-pentyloxolan-2-yl]undeca-5,8-dienoate?
The IUPAC name of methyl 11-hydroxy-11-[(2R,5R)-4-hydroxy-5-pentyloxolan-2-yl]undeca-5,8-dienoate (CID 91121807) is methyl 11-hydroxy-11-[(2R,5R)-4-hydroxy-5-pentyloxolan-2-yl]undeca-5,8-dienoate.
What is the SMILES notation for methyl 11-hydroxy-11-[(2R,5R)-4-hydroxy-5-pentyloxolan-2-yl]undeca-5,8-dienoate?
The canonical SMILES for methyl 11-hydroxy-11-[(2R,5R)-4-hydroxy-5-pentyloxolan-2-yl]undeca-5,8-dienoate is CCCCC[C@H]1O[C@@H](C(O)CC=CCC=CCCCC(=O)OC)CC1O.
What is the InChIKey of methyl 11-hydroxy-11-[(2R,5R)-4-hydroxy-5-pentyloxolan-2-yl]undeca-5,8-dienoate?
The InChIKey is SCGUGWCBFXDWNE-NTFDOXNWSA-N. The full InChI is InChI=1S/C21H36O5/c1-3-4-10-14-19-18(23)16-20(26-19)17(22)13-11-8-6-5-7-9-12-15-21(24)25-2/h5,7-8,11,17-20,22-23H,3-4,6,9-10,12-16H2,1-2H3/t17?,18?,19-,20-/m1/s1.
What are the key properties of methyl 11-hydroxy-11-[(2R,5R)-4-hydroxy-5-pentyloxolan-2-yl]undeca-5,8-dienoate?
methyl 11-hydroxy-11-[(2R,5R)-4-hydroxy-5-pentyloxolan-2-yl]undeca-5,8-dienoate has a molecular weight of 368.51 g/mol, XLogP of 3.68, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-hydroxy-11-[(2R,5R)-4-hydroxy-5-pentyloxolan-2-yl]undeca-5,8-dienoate is sourced from PubChem (CID 91121807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).