[(3R,6S)-6-docosa-4,7,10,13,16,19-hexaenoyloxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl] docosa-4,7,10,13,16,19-hexaenoate

C50H70O6 — CID 123755408

IUPAC[(3R,6S)-6-docosa-4,7,10,13,16,19-hexaenoyloxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl] docosa-4,7,10,13,16,19-hexaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O[C@@H]1OCC2C1OC[C@@H]2OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC
InChIInChI=1S/C50H70O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47(51)55-46-44-53-49-45(46)43-54-50(49)56-48(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,45-46,49-50H,3-4,9-10,15-16,21-22,27-28,33-34,39-44H2,1-2H3/t45?,46-,49?,50-/m0/s1
InChIKeyNLGCATVUJHPLEY-LVNJHYJFSA-N
MW767.10 g/mol
LogP12.77
Rot. Bonds30

About [(3R,6S)-6-docosa-4,7,10,13,16,19-hexaenoyloxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl] docosa-4,7,10,13,16,19-hexaenoate

[(3R,6S)-6-docosa-4,7,10,13,16,19-hexaenoyloxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl] docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 123755408) has the molecular formula C50H70O6 and a molecular weight of 767.10 g/mol. Its IUPAC name is [(3R,6S)-6-docosa-4,7,10,13,16,19-hexaenoyloxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl] docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

Compound Name[(3R,6S)-6-docosa-4,7,10,13,16,19-hexaenoyloxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl] docosa-4,7,10,13,16,19-hexaenoate
PubChem CID123755408
Molecular FormulaC50H70O6
Molecular Weight767.10 g/mol
Exact Mass766.52
IUPAC Name[(3R,6S)-6-docosa-4,7,10,13,16,19-hexaenoyloxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl] docosa-4,7,10,13,16,19-hexaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O[C@@H]1OCC2C1OC[C@@H]2OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC
InChIInChI=1S/C50H70O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47(51)55-46-44-53-49-45(46)43-54-50(49)56-48(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,45-46,49-50H,3-4,9-10,15-16,21-22,27-28,33-34,39-44H2,1-2H3/t45?,46-,49?,50-/m0/s1
InChIKeyNLGCATVUJHPLEY-LVNJHYJFSA-N
XLogP12.77
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.10
LogP ≤ 512.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3R,6S)-6-docosa-4,7,10,13,16,19-hexaenoyloxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl] docosa-4,7,10,13,16,19-hexaenoate with MolForge

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Related Compounds

[(3aR,4S,6R,6aR)-2,2-dimethyl-4-pent-4-enoyloxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pent-4-enoate
CID 135014471
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-methyl-2-prop-1-en-2-ylhex-4-enoate
CID 10549515
[(3'aR,6'R,6'aR)-2',2',4,4-tetramethylspiro[1,3-dioxetane-2,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-6'-yl]methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 118042001
[(3R,6S)-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 118443510
[(3'aR,6'R,6'aR)-2',2',4,4-tetramethylspiro[1,3-dioxetane-2,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-6'-yl]methyl icosa-5,8,11,14,17-pentaenoate
CID 123532014
[(1R,2S,13S)-16,16-dimethyl-4,11-dioxo-3,12,15,17,19-pentaoxatricyclo[11.6.0.014,18]nonadec-7-en-2-yl]methyl pent-4-enoate
CID 6612668
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2R)-5-methyl-2-prop-1-en-2-ylhex-4-enoate
CID 10764054
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2R,4E)-5,9-dimethyl-2-prop-1-en-2-yldeca-4,8-dienoate
CID 10994433
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E,2R)-2-propyloct-3-enoate
CID 11384795
methyl 2-[(3aR,6R,6aR)-5-[(Z)-hex-1-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
CID 16664646
methyl 2-[(3aR,6R,6aR)-5-[(Z)-hept-1-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
CID 16664647
methyl 2-[(3aR,6R,6aR)-2,2-dimethyl-5-[(Z)-pent-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
CID 16664771

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-6-docosa-4,7,10,13,16,19-hexaenoyloxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl] docosa-4,7,10,13,16,19-hexaenoate?
The IUPAC name of [(3R,6S)-6-docosa-4,7,10,13,16,19-hexaenoyloxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl] docosa-4,7,10,13,16,19-hexaenoate (CID 123755408) is [(3R,6S)-6-docosa-4,7,10,13,16,19-hexaenoyloxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl] docosa-4,7,10,13,16,19-hexaenoate.
What is the SMILES notation for [(3R,6S)-6-docosa-4,7,10,13,16,19-hexaenoyloxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl] docosa-4,7,10,13,16,19-hexaenoate?
The canonical SMILES for [(3R,6S)-6-docosa-4,7,10,13,16,19-hexaenoyloxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl] docosa-4,7,10,13,16,19-hexaenoate is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O[C@@H]1OCC2C1OC[C@@H]2OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC.
What is the InChIKey of [(3R,6S)-6-docosa-4,7,10,13,16,19-hexaenoyloxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl] docosa-4,7,10,13,16,19-hexaenoate?
The InChIKey is NLGCATVUJHPLEY-LVNJHYJFSA-N. The full InChI is InChI=1S/C50H70O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47(51)55-46-44-53-49-45(46)43-54-50(49)56-48(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,45-46,49-50H,3-4,9-10,15-16,21-22,27-28,33-34,39-44H2,1-2H3/t45?,46-,49?,50-/m0/s1.
What are the key properties of [(3R,6S)-6-docosa-4,7,10,13,16,19-hexaenoyloxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl] docosa-4,7,10,13,16,19-hexaenoate?
[(3R,6S)-6-docosa-4,7,10,13,16,19-hexaenoyloxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl] docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 767.10 g/mol, XLogP of 12.77, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-6-docosa-4,7,10,13,16,19-hexaenoyloxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl] docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 123755408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).