6-(methylaminomethyl)-2,2-bis(octadeca-9,12-dienyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one

C43H75NO4 — CID 90904006

IUPAC6-(methylaminomethyl)-2,2-bis(octadeca-9,12-dienyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OC2C(=O)OC(CNC)C2O1
InChIInChI=1S/C43H75NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(47-40-39(38-44-3)46-42(45)41(40)48-43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,39-41,44H,4-11,16-17,22-38H2,1-3H3
InChIKeyFLHQWDCBYFBJDK-UHFFFAOYSA-N
MW670.08 g/mol
LogP12.02
Rot. Bonds32

About 6-(methylaminomethyl)-2,2-bis(octadeca-9,12-dienyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one

6-(methylaminomethyl)-2,2-bis(octadeca-9,12-dienyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (PubChem CID 90904006) has the molecular formula C43H75NO4 and a molecular weight of 670.08 g/mol. Its IUPAC name is 6-(methylaminomethyl)-2,2-bis(octadeca-9,12-dienyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.

Molecular Properties

Compound Name6-(methylaminomethyl)-2,2-bis(octadeca-9,12-dienyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
PubChem CID90904006
Molecular FormulaC43H75NO4
Molecular Weight670.08 g/mol
Exact Mass669.57
IUPAC Name6-(methylaminomethyl)-2,2-bis(octadeca-9,12-dienyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OC2C(=O)OC(CNC)C2O1
InChIInChI=1S/C43H75NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(47-40-39(38-44-3)46-42(45)41(40)48-43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,39-41,44H,4-11,16-17,22-38H2,1-3H3
InChIKeyFLHQWDCBYFBJDK-UHFFFAOYSA-N
XLogP12.02
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.08
LogP ≤ 512.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
(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
(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
2,2-bis(octadeca-9,12-dienyl)-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-one
CID 76686174
N-methyl-2,2-bis(octadeca-9,12-dienyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine
CID 123718462
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
(1R,2R,6S,7S)-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatricyclo[5.3.0.02,6]decane
CID 58069751
(3aS,5S,6R,7aS)-5,6-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 58069535
2-[(9Z,12Z)-icosa-9,12-dienyl]-5-methyl-2-[(5Z,8Z,11Z)-octadeca-5,8,11-trienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
CID 58069669
(3aS,6aS)-5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
CID 58069863

Frequently Asked Questions

What is the IUPAC name of 6-(methylaminomethyl)-2,2-bis(octadeca-9,12-dienyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The IUPAC name of 6-(methylaminomethyl)-2,2-bis(octadeca-9,12-dienyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (CID 90904006) is 6-(methylaminomethyl)-2,2-bis(octadeca-9,12-dienyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.
What is the SMILES notation for 6-(methylaminomethyl)-2,2-bis(octadeca-9,12-dienyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The canonical SMILES for 6-(methylaminomethyl)-2,2-bis(octadeca-9,12-dienyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is CCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OC2C(=O)OC(CNC)C2O1.
What is the InChIKey of 6-(methylaminomethyl)-2,2-bis(octadeca-9,12-dienyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The InChIKey is FLHQWDCBYFBJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H75NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(47-40-39(38-44-3)46-42(45)41(40)48-43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,39-41,44H,4-11,16-17,22-38H2,1-3H3.
What are the key properties of 6-(methylaminomethyl)-2,2-bis(octadeca-9,12-dienyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
6-(methylaminomethyl)-2,2-bis(octadeca-9,12-dienyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one has a molecular weight of 670.08 g/mol, XLogP of 12.02, 32 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylaminomethyl)-2,2-bis(octadeca-9,12-dienyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is sourced from PubChem (CID 90904006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).