(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

C46H81NO2 — CID 71467216

IUPAC(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
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@@H]2[C@@H]3C[C@H]([C@@H]2O1)[C@H](N(C)C)C3
InChIInChI=1S/C46H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-46(48-44-41-39-42(45(44)49-46)43(40-41)47(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41-45H,5-12,17-18,23-40H2,1-4H3/b15-13-,16-14-,21-19-,22-20-/t41-,42+,43-,44-,45+/m1/s1
InChIKeyYVWQNVPXRVJORC-OQYSKIDYSA-N
MW680.16 g/mol
LogP13.84
Rot. Bonds31

About (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

(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 (PubChem CID 71467216) has the molecular formula C46H81NO2 and a molecular weight of 680.16 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71467216
Molecular FormulaC46H81NO2
Molecular Weight680.16 g/mol
Exact Mass679.63
IUPAC Name(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
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@@H]2[C@@H]3C[C@H]([C@@H]2O1)[C@H](N(C)C)C3
InChIInChI=1S/C46H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-46(48-44-41-39-42(45(44)49-46)43(40-41)47(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41-45H,5-12,17-18,23-40H2,1-4H3/b15-13-,16-14-,21-19-,22-20-/t41-,42+,43-,44-,45+/m1/s1
InChIKeyYVWQNVPXRVJORC-OQYSKIDYSA-N
XLogP13.84
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.16
LogP ≤ 513.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(1R,2R,6S,7S)-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatricyclo[5.3.0.02,6]decane
CID 58069751
(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
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
(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
(3aR,5S,7aR)-N,N-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-amine
CID 46219400
(3aS,5S,7aR)-N,N-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-amine
CID 46219015
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
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
(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
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,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
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@@H]2[C@@H]3C[C@H]([C@@H]2O1)[C@H](N(C)C)C3.
What is the InChIKey of (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?
The InChIKey is YVWQNVPXRVJORC-OQYSKIDYSA-N. The full InChI is InChI=1S/C46H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-46(48-44-41-39-42(45(44)49-46)43(40-41)47(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41-45H,5-12,17-18,23-40H2,1-4H3/b15-13-,16-14-,21-19-,22-20-/t41-,42+,43-,44-,45+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 680.16 g/mol, XLogP of 13.84, 31 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71467216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).