[(2R,3R,4R,5R)-2,3,4,5,6-penta(butanoyloxy)hexyl] butanoate

C30H50O12 — CID 87451251

IUPAC[(2R,3R,4R,5R)-2,3,4,5,6-penta(butanoyloxy)hexyl] butanoate
SMILESCCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@@H](COC(=O)CCC)OC(=O)CCC
InChIInChI=1S/C30H50O12/c1-7-13-23(31)37-19-21(39-25(33)15-9-3)29(41-27(35)17-11-5)30(42-28(36)18-12-6)22(40-26(34)16-10-4)20-38-24(32)14-8-2/h21-22,29-30H,7-20H2,1-6H3/t21-,22-,29-,30-/m1/s1
InChIKeyKCRIBFYGAZERKL-IKTNGCAPSA-N
MW602.72 g/mol
LogP4.52
Rot. Bonds23

About [(2R,3R,4R,5R)-2,3,4,5,6-penta(butanoyloxy)hexyl] butanoate

[(2R,3R,4R,5R)-2,3,4,5,6-penta(butanoyloxy)hexyl] butanoate (PubChem CID 87451251) has the molecular formula C30H50O12 and a molecular weight of 602.72 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2,3,4,5,6-penta(butanoyloxy)hexyl] butanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2,3,4,5,6-penta(butanoyloxy)hexyl] butanoate
PubChem CID87451251
Molecular FormulaC30H50O12
Molecular Weight602.72 g/mol
Exact Mass602.33
IUPAC Name[(2R,3R,4R,5R)-2,3,4,5,6-penta(butanoyloxy)hexyl] butanoate
SMILESCCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@@H](COC(=O)CCC)OC(=O)CCC
InChIInChI=1S/C30H50O12/c1-7-13-23(31)37-19-21(39-25(33)15-9-3)29(41-27(35)17-11-5)30(42-28(36)18-12-6)22(40-26(34)16-10-4)20-38-24(32)14-8-2/h21-22,29-30H,7-20H2,1-6H3/t21-,22-,29-,30-/m1/s1
InChIKeyKCRIBFYGAZERKL-IKTNGCAPSA-N
XLogP4.52
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.72
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-2,3,4,5,6-penta(butanoyloxy)hexyl] butanoate with MolForge

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Related Compounds

[(2S,4R)-2,3,4,5-tetra(tridecanoyloxy)pentyl] tridecanoate
CID 54334095
CID 87647734
CID 87647734
[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[[(Z)-octadec-9-enoyl]oxy]hexyl] (Z)-octadec-9-enoate
CID 75124258
[(2S)-2-butanoyloxybutyl] butanoate
CID 129404084
[(2S,3R,4R,5R)-6-hydroxy-2,3,4,5-tetra(octadec-9-enoyloxy)hexyl] octadec-9-enoate
CID 91160656
[6-hydroxy-2,3,4,5-tetrakis[[(E)-octadec-9-enoyl]oxy]hexyl] (E)-octadec-9-enoate
CID 156628184
[2-butanoyloxy-3-[2,3-di(butanoyloxy)propoxy]propyl] butanoate
CID 551549
2-aminopropyl butanoate
CID 87536199
2,3-di(butanoyloxy)propyl 5,6,7-tri(propanoyloxy)heptanoate
CID 19426517
[(2R,3S,4R)-2,3,4-tris[[(Z)-octadec-9-enoyl]oxy]-5-oxopentyl] (Z)-octadec-9-enoate
CID 151266234
ethyl 3,4-di(butanoyloxy)butanoate
CID 139957363
2-(2-butanoyloxypropoxy)propyl butanoate
CID 91036276

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2,3,4,5,6-penta(butanoyloxy)hexyl] butanoate?
The IUPAC name of [(2R,3R,4R,5R)-2,3,4,5,6-penta(butanoyloxy)hexyl] butanoate (CID 87451251) is [(2R,3R,4R,5R)-2,3,4,5,6-penta(butanoyloxy)hexyl] butanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-2,3,4,5,6-penta(butanoyloxy)hexyl] butanoate?
The canonical SMILES for [(2R,3R,4R,5R)-2,3,4,5,6-penta(butanoyloxy)hexyl] butanoate is CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@@H](COC(=O)CCC)OC(=O)CCC.
What is the InChIKey of [(2R,3R,4R,5R)-2,3,4,5,6-penta(butanoyloxy)hexyl] butanoate?
The InChIKey is KCRIBFYGAZERKL-IKTNGCAPSA-N. The full InChI is InChI=1S/C30H50O12/c1-7-13-23(31)37-19-21(39-25(33)15-9-3)29(41-27(35)17-11-5)30(42-28(36)18-12-6)22(40-26(34)16-10-4)20-38-24(32)14-8-2/h21-22,29-30H,7-20H2,1-6H3/t21-,22-,29-,30-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2,3,4,5,6-penta(butanoyloxy)hexyl] butanoate?
[(2R,3R,4R,5R)-2,3,4,5,6-penta(butanoyloxy)hexyl] butanoate has a molecular weight of 602.72 g/mol, XLogP of 4.52, 23 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2,3,4,5,6-penta(butanoyloxy)hexyl] butanoate is sourced from PubChem (CID 87451251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).