[6-[[5-(2-oxobutyl)-3,4-di(propanoyloxy)-6-[2,3,4,5-tetra(propanoyloxy)oxolan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate

C50H74O26 — CID 85048743

IUPAC[6-[[5-(2-oxobutyl)-3,4-di(propanoyloxy)-6-[2,3,4,5-tetra(propanoyloxy)oxolan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate
SMILESCCC(=O)CC1C(OC2(OC(=O)CC)OC(OC(=O)CC)C(OC(=O)CC)C2OC(=O)CC)OC(COC2OC(COC(=O)CC)C(OC(=O)CC)C(OC(=O)CC)C2OC(=O)CC)C(OC(=O)CC)C1OC(=O)CC
InChIInChI=1S/C50H74O26/c1-12-26(51)23-27-40(66-31(53)14-3)41(67-32(54)15-4)29(25-63-48-44(70-35(57)18-7)43(69-34(56)17-6)42(68-33(55)16-5)28(65-48)24-62-30(52)13-2)64-47(27)75-50(74-39(61)22-11)46(72-37(59)20-9)45(71-36(58)19-8)49(76-50)73-38(60)21-10/h27-29,40-49H,12-25H2,1-11H3
InChIKeyPXJGDANGHIMRRK-UHFFFAOYSA-N
MW1091.12 g/mol
LogP3.58
Rot. Bonds29

About [6-[[5-(2-oxobutyl)-3,4-di(propanoyloxy)-6-[2,3,4,5-tetra(propanoyloxy)oxolan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate

[6-[[5-(2-oxobutyl)-3,4-di(propanoyloxy)-6-[2,3,4,5-tetra(propanoyloxy)oxolan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate (PubChem CID 85048743) has the molecular formula C50H74O26 and a molecular weight of 1091.12 g/mol. Its IUPAC name is [6-[[5-(2-oxobutyl)-3,4-di(propanoyloxy)-6-[2,3,4,5-tetra(propanoyloxy)oxolan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate.

Molecular Properties

Compound Name[6-[[5-(2-oxobutyl)-3,4-di(propanoyloxy)-6-[2,3,4,5-tetra(propanoyloxy)oxolan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate
PubChem CID85048743
Molecular FormulaC50H74O26
Molecular Weight1091.12 g/mol
Exact Mass1090.45
IUPAC Name[6-[[5-(2-oxobutyl)-3,4-di(propanoyloxy)-6-[2,3,4,5-tetra(propanoyloxy)oxolan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate
SMILESCCC(=O)CC1C(OC2(OC(=O)CC)OC(OC(=O)CC)C(OC(=O)CC)C2OC(=O)CC)OC(COC2OC(COC(=O)CC)C(OC(=O)CC)C(OC(=O)CC)C2OC(=O)CC)C(OC(=O)CC)C1OC(=O)CC
InChIInChI=1S/C50H74O26/c1-12-26(51)23-27-40(66-31(53)14-3)41(67-32(54)15-4)29(25-63-48-44(70-35(57)18-7)43(69-34(56)17-6)42(68-33(55)16-5)28(65-48)24-62-30(52)13-2)64-47(27)75-50(74-39(61)22-11)46(72-37(59)20-9)45(71-36(58)19-8)49(76-50)73-38(60)21-10/h27-29,40-49H,12-25H2,1-11H3
InChIKeyPXJGDANGHIMRRK-UHFFFAOYSA-N
XLogP3.58
TPSA326.22 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds29
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001091.12
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [6-[[5-(2-oxobutyl)-3,4-di(propanoyloxy)-6-[2,3,4,5-tetra(propanoyloxy)oxolan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate with MolForge

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Related Compounds

didemnaketal G
CID 163116290
[(1R,2S,2'R,3'R,4'S,5S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate
CID 101498266
dimethyl (2R,3R)-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-[[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]methyl]butanedioate
CID 102212945
[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(1R,2R,6R,7S)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-10-yl]methyl]oxan-2-yl]methyl acetate
CID 134931314
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(1R,2R,6R,7S)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-10-yl]methyl]oxan-2-yl]methyl acetate
CID 134931315
[(1S,2R,2'R,3'R,4'S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate
CID 137303046
[(1S,2S,2'R,3'R,4'S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate
CID 137303047
(2S,3S,4S,5S)-2-{[2-deoxy-2-(2-oxobutyl)-3,4-di-O-propanoyl-6-O-(2,3,4,6-tetra-O-propanoyl-I+/--D-galactopyranosyl)-I+/--D-glucopyranosyl]oxy}oxolane-2,3,4,5-tetrayl tetrapropanoate
CID 177842900
[(2R,3S,4S,5R,6R)-3,4,5-tri(dodecanoyloxy)-6-[(3-oxocyclopentyl)methoxy]oxan-2-yl]methyl dodecanoate
CID 20639005
[(2S,3R,4S,5R,6R)-2,3-di(nonanoyloxy)-6-(nonanoyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-tri(nonanoyloxy)-6-(nonanoyloxymethyl)oxan-2-yl]oxyoxan-4-yl] cyclohexanecarboxylate
CID 23405728
[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis(2-ethylhexanoyloxy)-2,5-bis(2-ethylhexanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-tris(2-ethylhexanoyloxy)oxan-2-yl]methyl 2-ethylhexanoate
CID 53771110
12-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,15-dihydroxy-2-(1-hydroxyoctyl)-3,13-dioxodocosanoic acid
CID 53827602

Frequently Asked Questions

What is the IUPAC name of [6-[[5-(2-oxobutyl)-3,4-di(propanoyloxy)-6-[2,3,4,5-tetra(propanoyloxy)oxolan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate?
The IUPAC name of [6-[[5-(2-oxobutyl)-3,4-di(propanoyloxy)-6-[2,3,4,5-tetra(propanoyloxy)oxolan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate (CID 85048743) is [6-[[5-(2-oxobutyl)-3,4-di(propanoyloxy)-6-[2,3,4,5-tetra(propanoyloxy)oxolan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate.
What is the SMILES notation for [6-[[5-(2-oxobutyl)-3,4-di(propanoyloxy)-6-[2,3,4,5-tetra(propanoyloxy)oxolan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate?
The canonical SMILES for [6-[[5-(2-oxobutyl)-3,4-di(propanoyloxy)-6-[2,3,4,5-tetra(propanoyloxy)oxolan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate is CCC(=O)CC1C(OC2(OC(=O)CC)OC(OC(=O)CC)C(OC(=O)CC)C2OC(=O)CC)OC(COC2OC(COC(=O)CC)C(OC(=O)CC)C(OC(=O)CC)C2OC(=O)CC)C(OC(=O)CC)C1OC(=O)CC.
What is the InChIKey of [6-[[5-(2-oxobutyl)-3,4-di(propanoyloxy)-6-[2,3,4,5-tetra(propanoyloxy)oxolan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate?
The InChIKey is PXJGDANGHIMRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H74O26/c1-12-26(51)23-27-40(66-31(53)14-3)41(67-32(54)15-4)29(25-63-48-44(70-35(57)18-7)43(69-34(56)17-6)42(68-33(55)16-5)28(65-48)24-62-30(52)13-2)64-47(27)75-50(74-39(61)22-11)46(72-37(59)20-9)45(71-36(58)19-8)49(76-50)73-38(60)21-10/h27-29,40-49H,12-25H2,1-11H3.
What are the key properties of [6-[[5-(2-oxobutyl)-3,4-di(propanoyloxy)-6-[2,3,4,5-tetra(propanoyloxy)oxolan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate?
[6-[[5-(2-oxobutyl)-3,4-di(propanoyloxy)-6-[2,3,4,5-tetra(propanoyloxy)oxolan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate has a molecular weight of 1091.12 g/mol, XLogP of 3.58, 29 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[5-(2-oxobutyl)-3,4-di(propanoyloxy)-6-[2,3,4,5-tetra(propanoyloxy)oxolan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate is sourced from PubChem (CID 85048743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).