[(3R)-1-ethyl-2,2-dimethyl-3-bicyclo[3.1.0]hexanyl] 5-[4-(dimethylamino)butanoyloxy]-11-[3-[6-methyl-7-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1,3-dioxecan-2-yl]propanoyloxy]undecanoate

C50H87NO8 — CID 170968496

IUPAC[(3R)-1-ethyl-2,2-dimethyl-3-bicyclo[3.1.0]hexanyl] 5-[4-(dimethylamino)butanoyloxy]-11-[3-[6-methyl-7-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1,3-dioxecan-2-yl]propanoyloxy]undecanoate
SMILESCCC12CC1C[C@@H](OC(=O)CCCC(CCCCCCOC(=O)CCC1OCCC(C)C(CC=C(C)C)C(CCC=C(C)C)CCO1)OC(=O)CCCN(C)C)C2(C)C
InChIInChI=1S/C50H87NO8/c1-11-50-36-41(50)35-44(49(50,7)8)59-47(54)23-17-22-42(58-46(53)24-18-31-51(9)10)21-14-12-13-15-32-55-45(52)27-28-48-56-33-29-39(6)43(26-25-38(4)5)40(30-34-57-48)20-16-19-37(2)3/h19,25,39-44,48H,11-18,20-24,26-36H2,1-10H3/t39?,40?,41?,42?,43?,44-,48?,50?/m1/s1
InChIKeyMSYMBAAWJWQCFH-XFVIGDDRSA-N
MW830.24 g/mol
LogP11.57
Rot. Bonds26

About [(3R)-1-ethyl-2,2-dimethyl-3-bicyclo[3.1.0]hexanyl] 5-[4-(dimethylamino)butanoyloxy]-11-[3-[6-methyl-7-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1,3-dioxecan-2-yl]propanoyloxy]undecanoate

[(3R)-1-ethyl-2,2-dimethyl-3-bicyclo[3.1.0]hexanyl] 5-[4-(dimethylamino)butanoyloxy]-11-[3-[6-methyl-7-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1,3-dioxecan-2-yl]propanoyloxy]undecanoate (PubChem CID 170968496) has the molecular formula C50H87NO8 and a molecular weight of 830.24 g/mol. Its IUPAC name is [(3R)-1-ethyl-2,2-dimethyl-3-bicyclo[3.1.0]hexanyl] 5-[4-(dimethylamino)butanoyloxy]-11-[3-[6-methyl-7-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1,3-dioxecan-2-yl]propanoyloxy]undecanoate.

Molecular Properties

Compound Name[(3R)-1-ethyl-2,2-dimethyl-3-bicyclo[3.1.0]hexanyl] 5-[4-(dimethylamino)butanoyloxy]-11-[3-[6-methyl-7-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1,3-dioxecan-2-yl]propanoyloxy]undecanoate
PubChem CID170968496
Molecular FormulaC50H87NO8
Molecular Weight830.24 g/mol
Exact Mass829.64
IUPAC Name[(3R)-1-ethyl-2,2-dimethyl-3-bicyclo[3.1.0]hexanyl] 5-[4-(dimethylamino)butanoyloxy]-11-[3-[6-methyl-7-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1,3-dioxecan-2-yl]propanoyloxy]undecanoate
SMILESCCC12CC1C[C@@H](OC(=O)CCCC(CCCCCCOC(=O)CCC1OCCC(C)C(CC=C(C)C)C(CCC=C(C)C)CCO1)OC(=O)CCCN(C)C)C2(C)C
InChIInChI=1S/C50H87NO8/c1-11-50-36-41(50)35-44(49(50,7)8)59-47(54)23-17-22-42(58-46(53)24-18-31-51(9)10)21-14-12-13-15-32-55-45(52)27-28-48-56-33-29-39(6)43(26-25-38(4)5)40(30-34-57-48)20-16-19-37(2)3/h19,25,39-44,48H,11-18,20-24,26-36H2,1-10H3/t39?,40?,41?,42?,43?,44-,48?,50?/m1/s1
InChIKeyMSYMBAAWJWQCFH-XFVIGDDRSA-N
XLogP11.57
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.24
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3R)-1-ethyl-2,2-dimethyl-3-bicyclo[3.1.0]hexanyl] 5-[4-(dimethylamino)butanoyloxy]-11-[3-[6-methyl-7-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1,3-dioxecan-2-yl]propanoyloxy]undecanoate with MolForge

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Related Compounds

[7-[4-(dimethylamino)butanoyloxy]-13-(3,7-dimethyloct-6-enoyloxy)tridecyl] 3,7-dimethyloct-6-enoate
CID 71604049
[19-(cyclohexanecarbonyloxy)-10-[4-(dimethylamino)butanoyloxy]nonadecyl] cyclohexanecarboxylate
CID 71603722
1,37-diacetyloxyheptatriaconta-9,28-dien-19-yl 4-(dimethylamino)butanoate
CID 76686479
1,11-bis[(2-cyclopentadecylacetyl)oxy]undecan-6-yl 4-(dimethylamino)butanoate
CID 176705048
[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 11-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxy]-5-(4-imidazol-1-ylbutanoyloxy)undecanoate
CID 171051530
bis(2-cyclopentadecylethyl) 6-[4-(dimethylamino)butanoyloxy]undecanedioate
CID 176705067
(5-heptadecan-9-yloxy-5-oxopentyl) (2S,4R)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 169203552
undecan-6-yl 5-[4-(dimethylamino)butanoyloxy]-9-pentadecan-8-yloxynonanoate
CID 166116653
3-ethylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 171659227
1,17-bis[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]heptadecan-9-yl 4-(dimethylamino)butanoate
CID 54596835
3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-ethyl-2,2-dimethyl-3-bicyclo[3.1.0]hexanyl] 5-[4-(dimethylamino)butanoyloxy]-11-[3-[6-methyl-7-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1,3-dioxecan-2-yl]propanoyloxy]undecanoate?
The IUPAC name of [(3R)-1-ethyl-2,2-dimethyl-3-bicyclo[3.1.0]hexanyl] 5-[4-(dimethylamino)butanoyloxy]-11-[3-[6-methyl-7-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1,3-dioxecan-2-yl]propanoyloxy]undecanoate (CID 170968496) is [(3R)-1-ethyl-2,2-dimethyl-3-bicyclo[3.1.0]hexanyl] 5-[4-(dimethylamino)butanoyloxy]-11-[3-[6-methyl-7-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1,3-dioxecan-2-yl]propanoyloxy]undecanoate.
What is the SMILES notation for [(3R)-1-ethyl-2,2-dimethyl-3-bicyclo[3.1.0]hexanyl] 5-[4-(dimethylamino)butanoyloxy]-11-[3-[6-methyl-7-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1,3-dioxecan-2-yl]propanoyloxy]undecanoate?
The canonical SMILES for [(3R)-1-ethyl-2,2-dimethyl-3-bicyclo[3.1.0]hexanyl] 5-[4-(dimethylamino)butanoyloxy]-11-[3-[6-methyl-7-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1,3-dioxecan-2-yl]propanoyloxy]undecanoate is CCC12CC1C[C@@H](OC(=O)CCCC(CCCCCCOC(=O)CCC1OCCC(C)C(CC=C(C)C)C(CCC=C(C)C)CCO1)OC(=O)CCCN(C)C)C2(C)C.
What is the InChIKey of [(3R)-1-ethyl-2,2-dimethyl-3-bicyclo[3.1.0]hexanyl] 5-[4-(dimethylamino)butanoyloxy]-11-[3-[6-methyl-7-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1,3-dioxecan-2-yl]propanoyloxy]undecanoate?
The InChIKey is MSYMBAAWJWQCFH-XFVIGDDRSA-N. The full InChI is InChI=1S/C50H87NO8/c1-11-50-36-41(50)35-44(49(50,7)8)59-47(54)23-17-22-42(58-46(53)24-18-31-51(9)10)21-14-12-13-15-32-55-45(52)27-28-48-56-33-29-39(6)43(26-25-38(4)5)40(30-34-57-48)20-16-19-37(2)3/h19,25,39-44,48H,11-18,20-24,26-36H2,1-10H3/t39?,40?,41?,42?,43?,44-,48?,50?/m1/s1.
What are the key properties of [(3R)-1-ethyl-2,2-dimethyl-3-bicyclo[3.1.0]hexanyl] 5-[4-(dimethylamino)butanoyloxy]-11-[3-[6-methyl-7-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1,3-dioxecan-2-yl]propanoyloxy]undecanoate?
[(3R)-1-ethyl-2,2-dimethyl-3-bicyclo[3.1.0]hexanyl] 5-[4-(dimethylamino)butanoyloxy]-11-[3-[6-methyl-7-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1,3-dioxecan-2-yl]propanoyloxy]undecanoate has a molecular weight of 830.24 g/mol, XLogP of 11.57, 26 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-ethyl-2,2-dimethyl-3-bicyclo[3.1.0]hexanyl] 5-[4-(dimethylamino)butanoyloxy]-11-[3-[6-methyl-7-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1,3-dioxecan-2-yl]propanoyloxy]undecanoate is sourced from PubChem (CID 170968496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).