1-[(6S,6aS)-4-methoxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N,N-dimethylmethanamine

C46H83NO3 — CID 67475998

IUPAC1-[(6S,6aS)-4-methoxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N,N-dimethylmethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OC2C(OC)C[C@@H](CN(C)C)[C@@H]2O1
InChIInChI=1S/C46H83NO3/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-46(49-44-42(41-47(3)4)40-43(48-5)45(44)50-46)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42-45H,6-13,18-19,24-41H2,1-5H3/b16-14-,17-15-,22-20-,23-21-/t42-,43?,44-,45?/m0/s1
InChIKeyBAGQLFWUOXUPCR-QDBGTWMLSA-N
MW698.17 g/mol
LogP13.47
Rot. Bonds33

About 1-[(6S,6aS)-4-methoxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N,N-dimethylmethanamine

1-[(6S,6aS)-4-methoxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N,N-dimethylmethanamine (PubChem CID 67475998) has the molecular formula C46H83NO3 and a molecular weight of 698.17 g/mol. Its IUPAC name is 1-[(6S,6aS)-4-methoxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(6S,6aS)-4-methoxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N,N-dimethylmethanamine
PubChem CID67475998
Molecular FormulaC46H83NO3
Molecular Weight698.17 g/mol
Exact Mass697.64
IUPAC Name1-[(6S,6aS)-4-methoxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N,N-dimethylmethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OC2C(OC)C[C@@H](CN(C)C)[C@@H]2O1
InChIInChI=1S/C46H83NO3/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-46(49-44-42(41-47(3)4)40-43(48-5)45(44)50-46)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42-45H,6-13,18-19,24-41H2,1-5H3/b16-14-,17-15-,22-20-,23-21-/t42-,43?,44-,45?/m0/s1
InChIKeyBAGQLFWUOXUPCR-QDBGTWMLSA-N
XLogP13.47
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.17
LogP ≤ 513.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(6S,6aS)-4-methoxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N,N-dimethylmethanamine with MolForge

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Related Compounds

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,8R)-N,N-dimethyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatricyclo[5.2.1.02,6]decan-8-amine
CID 71467216
1-[(3aS,5S,7aR)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-N,N-dimethylmethanamine
CID 71466927
(1R,2R,6S,7S)-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatricyclo[5.3.0.02,6]decane
CID 58069751
(3aR,6aS)-N,N-dimethyl-2,2-bis[(9Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine
CID 175819685
N,N-dimethyl-2-octadeca-9,12-dienyl-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine
CID 75152529
1-[(1S,2R,3S)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclobutyl]-N,N-dimethylmethanamine
CID 46220419
1-[2,2-bis[(9E,12E)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N,N-dimethylmethanamine
CID 45376980
(2S,6R)-N,N-dimethyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatetracyclo[5.4.0.01,10.02,6]undecan-9-amine
CID 71217401
(3aR,7S,8R,8aR)-2-[(9Z,12Z)-icosa-9,12-dienyl]-7-methoxy-5-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepin-8-ol
CID 46219649
2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;N,N-dimethylmethanamine
CID 143992121
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

Frequently Asked Questions

What is the IUPAC name of 1-[(6S,6aS)-4-methoxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(6S,6aS)-4-methoxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N,N-dimethylmethanamine (CID 67475998) is 1-[(6S,6aS)-4-methoxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(6S,6aS)-4-methoxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(6S,6aS)-4-methoxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N,N-dimethylmethanamine is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OC2C(OC)C[C@@H](CN(C)C)[C@@H]2O1.
What is the InChIKey of 1-[(6S,6aS)-4-methoxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N,N-dimethylmethanamine?
The InChIKey is BAGQLFWUOXUPCR-QDBGTWMLSA-N. The full InChI is InChI=1S/C46H83NO3/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-46(49-44-42(41-47(3)4)40-43(48-5)45(44)50-46)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42-45H,6-13,18-19,24-41H2,1-5H3/b16-14-,17-15-,22-20-,23-21-/t42-,43?,44-,45?/m0/s1.
What are the key properties of 1-[(6S,6aS)-4-methoxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N,N-dimethylmethanamine?
1-[(6S,6aS)-4-methoxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N,N-dimethylmethanamine has a molecular weight of 698.17 g/mol, XLogP of 13.47, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S,6aS)-4-methoxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 67475998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).