[(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

C31H46O7 — CID 123532014

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 icosa-5,8,11,14,17-pentaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC[C@H]1OC2(OC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C31H46O7/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/h7-8,10-11,13-14,16-17,19-20,25,27-28H,6,9,12,15,18,21-24H2,1-5H3/t25-,27-,28-/m1/s1
InChIKeyYOYACCDUJQUVKQ-BIYCFNCWSA-N
MW530.70 g/mol
LogP6.81
Rot. Bonds15

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 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 icosa-5,8,11,14,17-pentaenoate (PubChem CID 123532014) has the molecular formula C31H46O7 and a molecular weight of 530.70 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 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 icosa-5,8,11,14,17-pentaenoate
PubChem CID123532014
Molecular FormulaC31H46O7
Molecular Weight530.70 g/mol
Exact Mass530.32
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 icosa-5,8,11,14,17-pentaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC[C@H]1OC2(OC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C31H46O7/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/h7-8,10-11,13-14,16-17,19-20,25,27-28H,6,9,12,15,18,21-24H2,1-5H3/t25-,27-,28-/m1/s1
InChIKeyYOYACCDUJQUVKQ-BIYCFNCWSA-N
XLogP6.81
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.70
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 icosa-5,8,11,14,17-pentaenoate 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,4R,6R,6aR)-6-methoxy-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methyl hex-5-enoate
CID 168267357
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 25007348
[(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
(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl icosa-5,8,11,14,17-pentaenoate
CID 74386989
(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
[(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
[(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
[(3S,6R)-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 124032814
[(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
[(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

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 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 icosa-5,8,11,14,17-pentaenoate (CID 123532014) 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 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 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 icosa-5,8,11,14,17-pentaenoate is CCC=CCC=CCC=CCC=CCC=CCCCC(=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 icosa-5,8,11,14,17-pentaenoate?
The InChIKey is YOYACCDUJQUVKQ-BIYCFNCWSA-N. The full InChI is InChI=1S/C31H46O7/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/h7-8,10-11,13-14,16-17,19-20,25,27-28H,6,9,12,15,18,21-24H2,1-5H3/t25-,27-,28-/m1/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 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 icosa-5,8,11,14,17-pentaenoate has a molecular weight of 530.70 g/mol, XLogP of 6.81, 15 rotatable bonds, 0 hydrogen bond donors, and 7 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 icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 123532014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).