[(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;[(2R,3S,4R)-3,4,5,5-tetrahydroxyoxolan-2-yl]methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

C56H84O14 — CID 158191754

IUPAC[(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;[(2R,3S,4R)-3,4,5,5-tetrahydroxyoxolan-2-yl]methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H]1OC(O)(O)[C@H](O)[C@@H]1O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H]1OC2(OC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C31H46O7.C25H38O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(32)33-24-25-27-28(36-29(2,3)35-27)31(34-25)37-30(4,5)38-31;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)31-20-21-23(27)24(28)25(29,30)32-21/h7-8,10-11,13-14,16-17,19-20,25,27-28H,6,9,12,15,18,21-24H2,1-5H3;3-4,6-7,9-10,12-13,15-16,21,23-24,27-30H,2,5,8,11,14,17-20H2,1H3/b8-7-,11-10-,14-13-,17-16-,20-19-;4-3-,7-6-,10-9-,13-12-,16-15-/t25-,27-,28-;21-,23-,24-/m11/s1
InChIKeyFZVOIOICKHYMSW-BLBQRQBLSA-N
MW981.27 g/mol
LogP10.02
Rot. Bonds30

About [(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;[(2R,3S,4R)-3,4,5,5-tetrahydroxyoxolan-2-yl]methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

[(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;[(2R,3S,4R)-3,4,5,5-tetrahydroxyoxolan-2-yl]methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 158191754) has the molecular formula C56H84O14 and a molecular weight of 981.27 g/mol. Its IUPAC name is [(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;[(2R,3S,4R)-3,4,5,5-tetrahydroxyoxolan-2-yl]methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

Compound Name[(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;[(2R,3S,4R)-3,4,5,5-tetrahydroxyoxolan-2-yl]methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
PubChem CID158191754
Molecular FormulaC56H84O14
Molecular Weight981.27 g/mol
Exact Mass980.59
IUPAC Name[(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;[(2R,3S,4R)-3,4,5,5-tetrahydroxyoxolan-2-yl]methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H]1OC(O)(O)[C@H](O)[C@@H]1O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H]1OC2(OC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C31H46O7.C25H38O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(32)33-24-25-27-28(36-29(2,3)35-27)31(34-25)37-30(4,5)38-31;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)31-20-21-23(27)24(28)25(29,30)32-21/h7-8,10-11,13-14,16-17,19-20,25,27-28H,6,9,12,15,18,21-24H2,1-5H3;3-4,6-7,9-10,12-13,15-16,21,23-24,27-30H,2,5,8,11,14,17-20H2,1H3/b8-7-,11-10-,14-13-,17-16-,20-19-;4-3-,7-6-,10-9-,13-12-,16-15-/t25-,27-,28-;21-,23-,24-/m11/s1
InChIKeyFZVOIOICKHYMSW-BLBQRQBLSA-N
XLogP10.02
TPSA188.90 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.27
LogP ≤ 510.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(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;[(2R,3S,4R)-3,4,5,5-tetrahydroxyoxolan-2-yl]methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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;[(2R,3S,4R)-3,4,5,5-tetrahydroxyoxolan-2-yl]methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
The IUPAC name of [(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;[(2R,3S,4R)-3,4,5,5-tetrahydroxyoxolan-2-yl]methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (CID 158191754) is [(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;[(2R,3S,4R)-3,4,5,5-tetrahydroxyoxolan-2-yl]methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.
What is the SMILES notation for [(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;[(2R,3S,4R)-3,4,5,5-tetrahydroxyoxolan-2-yl]methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
The canonical SMILES for [(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;[(2R,3S,4R)-3,4,5,5-tetrahydroxyoxolan-2-yl]methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H]1OC(O)(O)[C@H](O)[C@@H]1O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H]1OC2(OC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of [(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;[(2R,3S,4R)-3,4,5,5-tetrahydroxyoxolan-2-yl]methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
The InChIKey is FZVOIOICKHYMSW-BLBQRQBLSA-N. The full InChI is InChI=1S/C31H46O7.C25H38O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(32)33-24-25-27-28(36-29(2,3)35-27)31(34-25)37-30(4,5)38-31;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)31-20-21-23(27)24(28)25(29,30)32-21/h7-8,10-11,13-14,16-17,19-20,25,27-28H,6,9,12,15,18,21-24H2,1-5H3;3-4,6-7,9-10,12-13,15-16,21,23-24,27-30H,2,5,8,11,14,17-20H2,1H3/b8-7-,11-10-,14-13-,17-16-,20-19-;4-3-,7-6-,10-9-,13-12-,16-15-/t25-,27-,28-;21-,23-,24-/m11/s1.
What are the key properties of [(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;[(2R,3S,4R)-3,4,5,5-tetrahydroxyoxolan-2-yl]methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
[(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;[(2R,3S,4R)-3,4,5,5-tetrahydroxyoxolan-2-yl]methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 981.27 g/mol, XLogP of 10.02, 30 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(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;[(2R,3S,4R)-3,4,5,5-tetrahydroxyoxolan-2-yl]methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 158191754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).