[(2R,3R,4R,5S)-5-[4-(dimethylamino)butanoyloxy]-2-[4-(dimethylamino)butanoyloxymethyl]-4-(3-methylbutanoyloxy)oxolan-3-yl] 3-methylbutanoate

C27H48N2O9 — CID 165379739

IUPAC[(2R,3R,4R,5S)-5-[4-(dimethylamino)butanoyloxy]-2-[4-(dimethylamino)butanoyloxymethyl]-4-(3-methylbutanoyloxy)oxolan-3-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)O[C@H]1[C@H](OC(=O)CCCN(C)C)O[C@H](COC(=O)CCCN(C)C)[C@H]1OC(=O)CC(C)C
InChIInChI=1S/C27H48N2O9/c1-18(2)15-23(32)36-25-20(17-34-21(30)11-9-13-28(5)6)35-27(26(25)37-24(33)16-19(3)4)38-22(31)12-10-14-29(7)8/h18-20,25-27H,9-17H2,1-8H3/t20-,25-,26-,27+/m1/s1
InChIKeyRLLFLOZYYAHFBS-WWKAFPJRSA-N
MW544.69 g/mol
LogP2.40
Rot. Bonds17

About [(2R,3R,4R,5S)-5-[4-(dimethylamino)butanoyloxy]-2-[4-(dimethylamino)butanoyloxymethyl]-4-(3-methylbutanoyloxy)oxolan-3-yl] 3-methylbutanoate

[(2R,3R,4R,5S)-5-[4-(dimethylamino)butanoyloxy]-2-[4-(dimethylamino)butanoyloxymethyl]-4-(3-methylbutanoyloxy)oxolan-3-yl] 3-methylbutanoate (PubChem CID 165379739) has the molecular formula C27H48N2O9 and a molecular weight of 544.69 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-5-[4-(dimethylamino)butanoyloxy]-2-[4-(dimethylamino)butanoyloxymethyl]-4-(3-methylbutanoyloxy)oxolan-3-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-5-[4-(dimethylamino)butanoyloxy]-2-[4-(dimethylamino)butanoyloxymethyl]-4-(3-methylbutanoyloxy)oxolan-3-yl] 3-methylbutanoate
PubChem CID165379739
Molecular FormulaC27H48N2O9
Molecular Weight544.69 g/mol
Exact Mass544.34
IUPAC Name[(2R,3R,4R,5S)-5-[4-(dimethylamino)butanoyloxy]-2-[4-(dimethylamino)butanoyloxymethyl]-4-(3-methylbutanoyloxy)oxolan-3-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)O[C@H]1[C@H](OC(=O)CCCN(C)C)O[C@H](COC(=O)CCCN(C)C)[C@H]1OC(=O)CC(C)C
InChIInChI=1S/C27H48N2O9/c1-18(2)15-23(32)36-25-20(17-34-21(30)11-9-13-28(5)6)35-27(26(25)37-24(33)16-19(3)4)38-22(31)12-10-14-29(7)8/h18-20,25-27H,9-17H2,1-8H3/t20-,25-,26-,27+/m1/s1
InChIKeyRLLFLOZYYAHFBS-WWKAFPJRSA-N
XLogP2.40
TPSA120.91 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.69
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5S)-5-[4-(dimethylamino)butanoyloxy]-2-[4-(dimethylamino)butanoyloxymethyl]-4-(3-methylbutanoyloxy)oxolan-3-yl] 3-methylbutanoate with MolForge

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Related Compounds

[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-di(octadecanoyloxy)oxolan-3-yl] octadecanoate
CID 165379744
[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis(9-octanoyloxynonanoyloxy)oxolan-3-yl] 9-octanoyloxynonanoate;9-O-[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis[[9-oxo-9-(3-pentyloctoxy)nonanoyl]oxy]oxolan-3-yl] 1-O-(3-pentyloctyl) nonanedioate
CID 167659448
[2-[3-(dimethylamino)propanoyloxymethyl]-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate
CID 138735828
[(2R,3R,4R)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate
CID 130188370
[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate
CID 3079328
1-O-ethyl 4-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(4-ethoxy-4-oxobutanoyl)oxy]oxan-2-yl]methyl] butanedioate
CID 10033376
[(2S,3S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate
CID 164733217
[(3R,4S,6S)-4,5,6-tri(hexanoyloxy)-3-[(2S,4S,5S)-3,4,5-tri(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexanoate
CID 166010184
[(2R,3S,5R)-2-[4-(dimethylamino)butanoyloxymethyl]-5-hydroxy-4-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate
CID 165379660
[(2R,3R,4S,5R,6S)-3,4,5-tri(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate
CID 2795279
[(2R,3S,4S,5R,6R)-4,5-di(heptanoyloxy)-6-(heptanoyloxymethyl)-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-3-yl] octanoate
CID 162645309
bis[[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl] butanedioate
CID 177120183

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-5-[4-(dimethylamino)butanoyloxy]-2-[4-(dimethylamino)butanoyloxymethyl]-4-(3-methylbutanoyloxy)oxolan-3-yl] 3-methylbutanoate?
The IUPAC name of [(2R,3R,4R,5S)-5-[4-(dimethylamino)butanoyloxy]-2-[4-(dimethylamino)butanoyloxymethyl]-4-(3-methylbutanoyloxy)oxolan-3-yl] 3-methylbutanoate (CID 165379739) is [(2R,3R,4R,5S)-5-[4-(dimethylamino)butanoyloxy]-2-[4-(dimethylamino)butanoyloxymethyl]-4-(3-methylbutanoyloxy)oxolan-3-yl] 3-methylbutanoate.
What is the SMILES notation for [(2R,3R,4R,5S)-5-[4-(dimethylamino)butanoyloxy]-2-[4-(dimethylamino)butanoyloxymethyl]-4-(3-methylbutanoyloxy)oxolan-3-yl] 3-methylbutanoate?
The canonical SMILES for [(2R,3R,4R,5S)-5-[4-(dimethylamino)butanoyloxy]-2-[4-(dimethylamino)butanoyloxymethyl]-4-(3-methylbutanoyloxy)oxolan-3-yl] 3-methylbutanoate is CC(C)CC(=O)O[C@H]1[C@H](OC(=O)CCCN(C)C)O[C@H](COC(=O)CCCN(C)C)[C@H]1OC(=O)CC(C)C.
What is the InChIKey of [(2R,3R,4R,5S)-5-[4-(dimethylamino)butanoyloxy]-2-[4-(dimethylamino)butanoyloxymethyl]-4-(3-methylbutanoyloxy)oxolan-3-yl] 3-methylbutanoate?
The InChIKey is RLLFLOZYYAHFBS-WWKAFPJRSA-N. The full InChI is InChI=1S/C27H48N2O9/c1-18(2)15-23(32)36-25-20(17-34-21(30)11-9-13-28(5)6)35-27(26(25)37-24(33)16-19(3)4)38-22(31)12-10-14-29(7)8/h18-20,25-27H,9-17H2,1-8H3/t20-,25-,26-,27+/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-5-[4-(dimethylamino)butanoyloxy]-2-[4-(dimethylamino)butanoyloxymethyl]-4-(3-methylbutanoyloxy)oxolan-3-yl] 3-methylbutanoate?
[(2R,3R,4R,5S)-5-[4-(dimethylamino)butanoyloxy]-2-[4-(dimethylamino)butanoyloxymethyl]-4-(3-methylbutanoyloxy)oxolan-3-yl] 3-methylbutanoate has a molecular weight of 544.69 g/mol, XLogP of 2.40, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-5-[4-(dimethylamino)butanoyloxy]-2-[4-(dimethylamino)butanoyloxymethyl]-4-(3-methylbutanoyloxy)oxolan-3-yl] 3-methylbutanoate is sourced from PubChem (CID 165379739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).