3-[2,5,6-trihydroxy-3,4-bis[3-(2-oxobutanoyloxy)propoxy]hexoxy]propyl 2-oxobutanoate

C27H44O15 — CID 56987618

IUPAC3-[2,5,6-trihydroxy-3,4-bis[3-(2-oxobutanoyloxy)propoxy]hexoxy]propyl 2-oxobutanoate
SMILESCCC(=O)C(=O)OCCCOCC(O)C(OCCCOC(=O)C(=O)CC)C(OCCCOC(=O)C(=O)CC)C(O)CO
InChIInChI=1S/C27H44O15/c1-4-18(29)25(34)40-13-7-10-37-17-22(33)24(39-12-9-15-42-27(36)20(31)6-3)23(21(32)16-28)38-11-8-14-41-26(35)19(30)5-2/h21-24,28,32-33H,4-17H2,1-3H3
InChIKeyIZAXGAXZWMKTDX-UHFFFAOYSA-N
MW608.63 g/mol
LogP-0.78
Rot. Bonds26

About 3-[2,5,6-trihydroxy-3,4-bis[3-(2-oxobutanoyloxy)propoxy]hexoxy]propyl 2-oxobutanoate

3-[2,5,6-trihydroxy-3,4-bis[3-(2-oxobutanoyloxy)propoxy]hexoxy]propyl 2-oxobutanoate (PubChem CID 56987618) has the molecular formula C27H44O15 and a molecular weight of 608.63 g/mol. Its IUPAC name is 3-[2,5,6-trihydroxy-3,4-bis[3-(2-oxobutanoyloxy)propoxy]hexoxy]propyl 2-oxobutanoate.

Molecular Properties

Compound Name3-[2,5,6-trihydroxy-3,4-bis[3-(2-oxobutanoyloxy)propoxy]hexoxy]propyl 2-oxobutanoate
PubChem CID56987618
Molecular FormulaC27H44O15
Molecular Weight608.63 g/mol
Exact Mass608.27
IUPAC Name3-[2,5,6-trihydroxy-3,4-bis[3-(2-oxobutanoyloxy)propoxy]hexoxy]propyl 2-oxobutanoate
SMILESCCC(=O)C(=O)OCCCOCC(O)C(OCCCOC(=O)C(=O)CC)C(OCCCOC(=O)C(=O)CC)C(O)CO
InChIInChI=1S/C27H44O15/c1-4-18(29)25(34)40-13-7-10-37-17-22(33)24(39-12-9-15-42-27(36)20(31)6-3)23(21(32)16-28)38-11-8-14-41-26(35)19(30)5-2/h21-24,28,32-33H,4-17H2,1-3H3
InChIKeyIZAXGAXZWMKTDX-UHFFFAOYSA-N
XLogP-0.78
TPSA218.49 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.63
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3-[2,5,6-trihydroxy-3,4-bis[3-(2-oxobutanoyloxy)propoxy]hexoxy]propyl 2-oxobutanoate with MolForge

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Related Compounds

3-[1,3,6-trihydroxy-4,5-bis[3-(2-oxobutanoyloxy)propoxy]hexan-2-yl]oxypropyl 2-oxobutanoate
CID 57034283
3-formyloxypropyl 2-oxobutanoate
CID 57154513
4-[3-(methoxymethoxy)propoxy]butane-1,2,3-triol
CID 71369037
4,5,6-tripentoxyhexane-1,2,3-triol
CID 88729253
[2-hydroxy-3-[5-(2-hydroxy-3-propanoyloxypropoxy)pentoxy]propyl] propanoate
CID 160776856
(2S,3S,4S)-4-amino-3-butoxypentane-1,2,5-triol
CID 167414432
3-[2-[bis[3-(2-oxobutanoyloxy)propyl]amino]ethyl-[3-(2-oxobutanoyloxy)propyl]amino]propyl 2-oxobutanoate
CID 57156949
(2S,3R)-2,4-di(nonoxy)butane-1,3-diol
CID 175531574
(3-butoxy-2-hydroxypropyl) 2-hydroxyacetate
CID 121335486
2-butoxy-4-(2-butoxyethoxy)butane-1,3-diol
CID 91218180
dibutyl 2,5-dioxohexanedioate
CID 90415648
(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutanoyloxy)hexanoic acid
CID 87562113

Frequently Asked Questions

What is the IUPAC name of 3-[2,5,6-trihydroxy-3,4-bis[3-(2-oxobutanoyloxy)propoxy]hexoxy]propyl 2-oxobutanoate?
The IUPAC name of 3-[2,5,6-trihydroxy-3,4-bis[3-(2-oxobutanoyloxy)propoxy]hexoxy]propyl 2-oxobutanoate (CID 56987618) is 3-[2,5,6-trihydroxy-3,4-bis[3-(2-oxobutanoyloxy)propoxy]hexoxy]propyl 2-oxobutanoate.
What is the SMILES notation for 3-[2,5,6-trihydroxy-3,4-bis[3-(2-oxobutanoyloxy)propoxy]hexoxy]propyl 2-oxobutanoate?
The canonical SMILES for 3-[2,5,6-trihydroxy-3,4-bis[3-(2-oxobutanoyloxy)propoxy]hexoxy]propyl 2-oxobutanoate is CCC(=O)C(=O)OCCCOCC(O)C(OCCCOC(=O)C(=O)CC)C(OCCCOC(=O)C(=O)CC)C(O)CO.
What is the InChIKey of 3-[2,5,6-trihydroxy-3,4-bis[3-(2-oxobutanoyloxy)propoxy]hexoxy]propyl 2-oxobutanoate?
The InChIKey is IZAXGAXZWMKTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O15/c1-4-18(29)25(34)40-13-7-10-37-17-22(33)24(39-12-9-15-42-27(36)20(31)6-3)23(21(32)16-28)38-11-8-14-41-26(35)19(30)5-2/h21-24,28,32-33H,4-17H2,1-3H3.
What are the key properties of 3-[2,5,6-trihydroxy-3,4-bis[3-(2-oxobutanoyloxy)propoxy]hexoxy]propyl 2-oxobutanoate?
3-[2,5,6-trihydroxy-3,4-bis[3-(2-oxobutanoyloxy)propoxy]hexoxy]propyl 2-oxobutanoate has a molecular weight of 608.63 g/mol, XLogP of -0.78, 26 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5,6-trihydroxy-3,4-bis[3-(2-oxobutanoyloxy)propoxy]hexoxy]propyl 2-oxobutanoate is sourced from PubChem (CID 56987618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).