(6-docosa-4,7,10,13,16,19-hexaenoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) docosa-4,7,10,13,16,19-hexaenoate

C50H70O6 — CID 77386693

IUPAC(6-docosa-4,7,10,13,16,19-hexaenoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) docosa-4,7,10,13,16,19-hexaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC1COC2C(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COC12
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)55-45-43-53-50-46(44-54-49(45)50)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
InChIKeyJRKPATDUZNEEDC-UHFFFAOYSA-N
MW767.10 g/mol
LogP12.56
Rot. Bonds30

About (6-docosa-4,7,10,13,16,19-hexaenoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) docosa-4,7,10,13,16,19-hexaenoate

(6-docosa-4,7,10,13,16,19-hexaenoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 77386693) has the molecular formula C50H70O6 and a molecular weight of 767.10 g/mol. Its IUPAC name is (6-docosa-4,7,10,13,16,19-hexaenoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

Compound Name(6-docosa-4,7,10,13,16,19-hexaenoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) docosa-4,7,10,13,16,19-hexaenoate
PubChem CID77386693
Molecular FormulaC50H70O6
Molecular Weight767.10 g/mol
Exact Mass766.52
IUPAC Name(6-docosa-4,7,10,13,16,19-hexaenoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) docosa-4,7,10,13,16,19-hexaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC1COC2C(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COC12
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)55-45-43-53-50-46(44-54-49(45)50)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
InChIKeyJRKPATDUZNEEDC-UHFFFAOYSA-N
XLogP12.56
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 ≤ 512.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6-docosa-4,7,10,13,16,19-hexaenoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) docosa-4,7,10,13,16,19-hexaenoate with MolForge

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Related Compounds

D-Glucitol, 1,4:3,6-dianhydro-, di-9-octadecenoate, (Z,Z)-
CID 6436335
[(3R,3aR,6R,6aR)-6-pent-4-enoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pent-4-enoate
CID 135014560
[(3S,3aR,6R,6aR)-6-pent-4-enoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pent-4-enoate
CID 135014561
[(3S,3aR,6R,6aR)-6-[(Z)-octadec-9-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (Z)-octadec-9-enoate
CID 20838659
D-Glucitol, 1,4:3,6-dianhydro-, di-(9Z)-9-octadecenoate
CID 73555160
Dianhydro-D-mannitol dioleate
CID 75124233
[(3S,6R)-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 68014101
[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 73332617
[(3S,3aR,6R,6aR)-6-octadec-9-enoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] octadec-9-enoate
CID 91317528
[(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
[(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,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl icosa-5,8,11,14,17-pentaenoate
CID 123966705

Frequently Asked Questions

What is the IUPAC name of (6-docosa-4,7,10,13,16,19-hexaenoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) docosa-4,7,10,13,16,19-hexaenoate?
The IUPAC name of (6-docosa-4,7,10,13,16,19-hexaenoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) docosa-4,7,10,13,16,19-hexaenoate (CID 77386693) is (6-docosa-4,7,10,13,16,19-hexaenoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) docosa-4,7,10,13,16,19-hexaenoate.
What is the SMILES notation for (6-docosa-4,7,10,13,16,19-hexaenoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) docosa-4,7,10,13,16,19-hexaenoate?
The canonical SMILES for (6-docosa-4,7,10,13,16,19-hexaenoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) docosa-4,7,10,13,16,19-hexaenoate is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC1COC2C(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COC12.
What is the InChIKey of (6-docosa-4,7,10,13,16,19-hexaenoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) docosa-4,7,10,13,16,19-hexaenoate?
The InChIKey is JRKPATDUZNEEDC-UHFFFAOYSA-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)55-45-43-53-50-46(44-54-49(45)50)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.
What are the key properties of (6-docosa-4,7,10,13,16,19-hexaenoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) docosa-4,7,10,13,16,19-hexaenoate?
(6-docosa-4,7,10,13,16,19-hexaenoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 767.10 g/mol, XLogP of 12.56, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-docosa-4,7,10,13,16,19-hexaenoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 77386693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).