(3aR,6S,6aR)-6-(bromomethyl)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;(3aR,6R,6aS)-6-[(dimethylamino)methyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;(3R,4R,5S)-5-(bromomethyl)-3,4-dihydroxyoxolan-2-one;ethanol;(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-one;N-methylmethanamine

C132H234Br2N2O14 — CID 158155366

IUPAC(3aR,6S,6aR)-6-(bromomethyl)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;(3aR,6R,6aS)-6-[(dimethylamino)methyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;(3R,4R,5S)-5-(bromomethyl)-3,4-dihydroxyoxolan-2-one;ethanol;(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-one;N-methylmethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(=O)CCCCCCCC/C=C\C/C=C\CCCCC.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@H]2[C@@H](CBr)OC(=O)[C@@H]2O1.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@H]2[C@@H](CN(C)C)OC(=O)[C@@H]2O1.CCO.CNC.O=C1O[C@H](CBr)[C@H](O)[C@H]1O
InChIInChI=1S/C44H77NO4.C42H71BrO4.C37H66O.C5H7BrO4.C2H7N.C2H6O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48-41-40(39-45(3)4)47-43(46)42(41)49-44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(46-39-38(37-43)45-41(44)40(39)47-42)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(38)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;6-1-2-3(7)4(8)5(9)10-2;1-3-2;1-2-3/h13-16,19-22,40-42H,5-12,17-18,23-39H2,1-4H3;11-14,17-20,38-40H,3-10,15-16,21-37H2,1-2H3;11-14,17-20H,3-10,15-16,21-36H2,1-2H3;2-4,7-8H,1H2;3H,1-2H3;3H,2H2,1H3/b15-13-,16-14-,21-19-,22-20-;2*13-11-,14-12-,19-17-,20-18-;;;/t40-,41+,42-;38-,39+,40-;;2-,3+,4-;;/m11.1../s1
InChIKeyFVPOQASIJYWGCW-SQAMNMBXSA-N
MW2233.13 g/mol
LogP37.38
Rot. Bonds94

About (3aR,6S,6aR)-6-(bromomethyl)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;(3aR,6R,6aS)-6-[(dimethylamino)methyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;(3R,4R,5S)-5-(bromomethyl)-3,4-dihydroxyoxolan-2-one;ethanol;(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-one;N-methylmethanamine

(3aR,6S,6aR)-6-(bromomethyl)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;(3aR,6R,6aS)-6-[(dimethylamino)methyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;(3R,4R,5S)-5-(bromomethyl)-3,4-dihydroxyoxolan-2-one;ethanol;(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-one;N-methylmethanamine (PubChem CID 158155366) has the molecular formula C132H234Br2N2O14 and a molecular weight of 2233.13 g/mol. Its IUPAC name is (3aR,6S,6aR)-6-(bromomethyl)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;(3aR,6R,6aS)-6-[(dimethylamino)methyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;(3R,4R,5S)-5-(bromomethyl)-3,4-dihydroxyoxolan-2-one;ethanol;(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-one;N-methylmethanamine.

Molecular Properties

Compound Name(3aR,6S,6aR)-6-(bromomethyl)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;(3aR,6R,6aS)-6-[(dimethylamino)methyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;(3R,4R,5S)-5-(bromomethyl)-3,4-dihydroxyoxolan-2-one;ethanol;(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-one;N-methylmethanamine
PubChem CID158155366
Molecular FormulaC132H234Br2N2O14
Molecular Weight2233.13 g/mol
Exact Mass2229.60
IUPAC Name(3aR,6S,6aR)-6-(bromomethyl)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;(3aR,6R,6aS)-6-[(dimethylamino)methyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;(3R,4R,5S)-5-(bromomethyl)-3,4-dihydroxyoxolan-2-one;ethanol;(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-one;N-methylmethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(=O)CCCCCCCC/C=C\C/C=C\CCCCC.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@H]2[C@@H](CBr)OC(=O)[C@@H]2O1.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@H]2[C@@H](CN(C)C)OC(=O)[C@@H]2O1.CCO.CNC.O=C1O[C@H](CBr)[C@H](O)[C@H]1O
InChIInChI=1S/C44H77NO4.C42H71BrO4.C37H66O.C5H7BrO4.C2H7N.C2H6O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48-41-40(39-45(3)4)47-43(46)42(41)49-44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(46-39-38(37-43)45-41(44)40(39)47-42)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(38)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;6-1-2-3(7)4(8)5(9)10-2;1-3-2;1-2-3/h13-16,19-22,40-42H,5-12,17-18,23-39H2,1-4H3;11-14,17-20,38-40H,3-10,15-16,21-37H2,1-2H3;11-14,17-20H,3-10,15-16,21-36H2,1-2H3;2-4,7-8H,1H2;3H,1-2H3;3H,2H2,1H3/b15-13-,16-14-,21-19-,22-20-;2*13-11-,14-12-,19-17-,20-18-;;;/t40-,41+,42-;38-,39+,40-;;2-,3+,4-;;/m11.1../s1
InChIKeyFVPOQASIJYWGCW-SQAMNMBXSA-N
XLogP37.38
TPSA208.85 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds94
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002233.13
LogP ≤ 537.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,6S,6aR)-6-(bromomethyl)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;(3aR,6R,6aS)-6-[(dimethylamino)methyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;(3R,4R,5S)-5-(bromomethyl)-3,4-dihydroxyoxolan-2-one;ethanol;(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-one;N-methylmethanamine with MolForge

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Related Compounds

6-[(dimethylamino)methyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 58069491
(3aR,6R,6aR)-6-[(dimethylamino)methyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 71217324
(3aR,6R,6aR)-6-[(dimethylamino)methyl]-2,2-bis(octadeca-9,12-dienyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 123619949
6-(methylaminomethyl)-2,2-bis(octadeca-9,12-dienyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 90904006
1-[(3aR,4R,6S,6aS)-6-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N,N-dimethylmethanamine;[(3aR,4R,6S,6aS)-6-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanol;[(3aR,4R,6S,6aS)-6-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl methanesulfonate;ethanol;(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-one;(2R,3S,4R,5S)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol;N-methylmethanamine
CID 158429187
N,N-dimethyl-1-[6-methyl-2,2-bis(octadeca-9,12-dienyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanamine
CID 76686067
(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
CID 58205069
hexacosa-17,20-dien-9-one
CID 163047379
(20Z,23Z)-triaconta-20,23-dien-10-one
CID 126495161
N-methyl-2,2-bis(octadeca-9,12-dienyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine
CID 123718462
2,2-bis(octadeca-9,12-dienyl)-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-one
CID 76686174
(3aS,6aR)-N-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine
CID 129287499

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aR)-6-(bromomethyl)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;(3aR,6R,6aS)-6-[(dimethylamino)methyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;(3R,4R,5S)-5-(bromomethyl)-3,4-dihydroxyoxolan-2-one;ethanol;(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-one;N-methylmethanamine?
The IUPAC name of (3aR,6S,6aR)-6-(bromomethyl)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;(3aR,6R,6aS)-6-[(dimethylamino)methyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;(3R,4R,5S)-5-(bromomethyl)-3,4-dihydroxyoxolan-2-one;ethanol;(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-one;N-methylmethanamine (CID 158155366) is (3aR,6S,6aR)-6-(bromomethyl)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;(3aR,6R,6aS)-6-[(dimethylamino)methyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;(3R,4R,5S)-5-(bromomethyl)-3,4-dihydroxyoxolan-2-one;ethanol;(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-one;N-methylmethanamine.
What is the SMILES notation for (3aR,6S,6aR)-6-(bromomethyl)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;(3aR,6R,6aS)-6-[(dimethylamino)methyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;(3R,4R,5S)-5-(bromomethyl)-3,4-dihydroxyoxolan-2-one;ethanol;(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-one;N-methylmethanamine?
The canonical SMILES for (3aR,6S,6aR)-6-(bromomethyl)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;(3aR,6R,6aS)-6-[(dimethylamino)methyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;(3R,4R,5S)-5-(bromomethyl)-3,4-dihydroxyoxolan-2-one;ethanol;(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-one;N-methylmethanamine is CCCCC/C=C\C/C=C\CCCCCCCCC(=O)CCCCCCCC/C=C\C/C=C\CCCCC.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@H]2[C@@H](CBr)OC(=O)[C@@H]2O1.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@H]2[C@@H](CN(C)C)OC(=O)[C@@H]2O1.CCO.CNC.O=C1O[C@H](CBr)[C@H](O)[C@H]1O.
What is the InChIKey of (3aR,6S,6aR)-6-(bromomethyl)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;(3aR,6R,6aS)-6-[(dimethylamino)methyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;(3R,4R,5S)-5-(bromomethyl)-3,4-dihydroxyoxolan-2-one;ethanol;(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-one;N-methylmethanamine?
The InChIKey is FVPOQASIJYWGCW-SQAMNMBXSA-N. The full InChI is InChI=1S/C44H77NO4.C42H71BrO4.C37H66O.C5H7BrO4.C2H7N.C2H6O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48-41-40(39-45(3)4)47-43(46)42(41)49-44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(46-39-38(37-43)45-41(44)40(39)47-42)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(38)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;6-1-2-3(7)4(8)5(9)10-2;1-3-2;1-2-3/h13-16,19-22,40-42H,5-12,17-18,23-39H2,1-4H3;11-14,17-20,38-40H,3-10,15-16,21-37H2,1-2H3;11-14,17-20H,3-10,15-16,21-36H2,1-2H3;2-4,7-8H,1H2;3H,1-2H3;3H,2H2,1H3/b15-13-,16-14-,21-19-,22-20-;2*13-11-,14-12-,19-17-,20-18-;;;/t40-,41+,42-;38-,39+,40-;;2-,3+,4-;;/m11.1../s1.
What are the key properties of (3aR,6S,6aR)-6-(bromomethyl)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;(3aR,6R,6aS)-6-[(dimethylamino)methyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;(3R,4R,5S)-5-(bromomethyl)-3,4-dihydroxyoxolan-2-one;ethanol;(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-one;N-methylmethanamine?
(3aR,6S,6aR)-6-(bromomethyl)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;(3aR,6R,6aS)-6-[(dimethylamino)methyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;(3R,4R,5S)-5-(bromomethyl)-3,4-dihydroxyoxolan-2-one;ethanol;(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-one;N-methylmethanamine has a molecular weight of 2233.13 g/mol, XLogP of 37.38, 94 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aR)-6-(bromomethyl)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;(3aR,6R,6aS)-6-[(dimethylamino)methyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;(3R,4R,5S)-5-(bromomethyl)-3,4-dihydroxyoxolan-2-one;ethanol;(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-one;N-methylmethanamine is sourced from PubChem (CID 158155366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).