tris(2,2-dimethylpropanoic acid);[(2S,3R,4R,5S)-2-ethynyl-3-hydroxy-5,6-di(pentanoyloxy)oxan-4-yl] pentanoate

C37H64O14 — CID 159924951

IUPACtris(2,2-dimethylpropanoic acid);[(2S,3R,4R,5S)-2-ethynyl-3-hydroxy-5,6-di(pentanoyloxy)oxan-4-yl] pentanoate
SMILESC#C[C@@H]1OC(OC(=O)CCCC)[C@@H](OC(=O)CCCC)[C@H](OC(=O)CCCC)[C@@H]1O.CC(C)(C)C(=O)O.CC(C)(C)C(=O)O.CC(C)(C)C(=O)O
InChIInChI=1S/C22H34O8.3C5H10O2/c1-5-9-12-16(23)28-20-19(26)15(8-4)27-22(30-18(25)14-11-7-3)21(20)29-17(24)13-10-6-2;3*1-5(2,3)4(6)7/h4,15,19-22,26H,5-7,9-14H2,1-3H3;3*1-3H3,(H,6,7)/t15-,19+,20+,21-,22?;;;/m0.../s1
InChIKeyNYWVUKKHGFZITE-DHOMEUHGSA-N
MW732.91 g/mol
LogP5.99
Rot. Bonds12

About tris(2,2-dimethylpropanoic acid);[(2S,3R,4R,5S)-2-ethynyl-3-hydroxy-5,6-di(pentanoyloxy)oxan-4-yl] pentanoate

tris(2,2-dimethylpropanoic acid);[(2S,3R,4R,5S)-2-ethynyl-3-hydroxy-5,6-di(pentanoyloxy)oxan-4-yl] pentanoate (PubChem CID 159924951) has the molecular formula C37H64O14 and a molecular weight of 732.91 g/mol. Its IUPAC name is tris(2,2-dimethylpropanoic acid);[(2S,3R,4R,5S)-2-ethynyl-3-hydroxy-5,6-di(pentanoyloxy)oxan-4-yl] pentanoate.

Molecular Properties

Compound Nametris(2,2-dimethylpropanoic acid);[(2S,3R,4R,5S)-2-ethynyl-3-hydroxy-5,6-di(pentanoyloxy)oxan-4-yl] pentanoate
PubChem CID159924951
Molecular FormulaC37H64O14
Molecular Weight732.91 g/mol
Exact Mass732.43
IUPAC Nametris(2,2-dimethylpropanoic acid);[(2S,3R,4R,5S)-2-ethynyl-3-hydroxy-5,6-di(pentanoyloxy)oxan-4-yl] pentanoate
SMILESC#C[C@@H]1OC(OC(=O)CCCC)[C@@H](OC(=O)CCCC)[C@H](OC(=O)CCCC)[C@@H]1O.CC(C)(C)C(=O)O.CC(C)(C)C(=O)O.CC(C)(C)C(=O)O
InChIInChI=1S/C22H34O8.3C5H10O2/c1-5-9-12-16(23)28-20-19(26)15(8-4)27-22(30-18(25)14-11-7-3)21(20)29-17(24)13-10-6-2;3*1-5(2,3)4(6)7/h4,15,19-22,26H,5-7,9-14H2,1-3H3;3*1-3H3,(H,6,7)/t15-,19+,20+,21-,22?;;;/m0.../s1
InChIKeyNYWVUKKHGFZITE-DHOMEUHGSA-N
XLogP5.99
TPSA220.26 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.91
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4R,5S,6R)-2-ethynyl-3,5-dihydroxy-6-pentanoyloxyoxan-4-yl] pentanoate
CID 58013657
[(2R,3S,4R)-6-ethynyl-3-hydroxy-2-pentanoyloxyoxan-4-yl] pentanoate
CID 139473454
[(2R,3R,4S,5S)-5-dodecanoyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] dodecanoate
CID 54277734
[(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-octanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] octanoate
CID 101497196
[(2R,3R,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-methoxy-5-tetradecanoyloxyoxan-4-yl] tetradecanoate
CID 139878339
[(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-tetradecanoyloxy-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl] tetradecanoate
CID 177492515
[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hexanoate
CID 164608558
[(1R,2R,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] icosanoate
CID 11377187
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] pentanoate
CID 102382284
[(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,5S)-2-(hydroxymethyl)-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate
CID 165379544
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 101479757

Frequently Asked Questions

What is the IUPAC name of tris(2,2-dimethylpropanoic acid);[(2S,3R,4R,5S)-2-ethynyl-3-hydroxy-5,6-di(pentanoyloxy)oxan-4-yl] pentanoate?
The IUPAC name of tris(2,2-dimethylpropanoic acid);[(2S,3R,4R,5S)-2-ethynyl-3-hydroxy-5,6-di(pentanoyloxy)oxan-4-yl] pentanoate (CID 159924951) is tris(2,2-dimethylpropanoic acid);[(2S,3R,4R,5S)-2-ethynyl-3-hydroxy-5,6-di(pentanoyloxy)oxan-4-yl] pentanoate.
What is the SMILES notation for tris(2,2-dimethylpropanoic acid);[(2S,3R,4R,5S)-2-ethynyl-3-hydroxy-5,6-di(pentanoyloxy)oxan-4-yl] pentanoate?
The canonical SMILES for tris(2,2-dimethylpropanoic acid);[(2S,3R,4R,5S)-2-ethynyl-3-hydroxy-5,6-di(pentanoyloxy)oxan-4-yl] pentanoate is C#C[C@@H]1OC(OC(=O)CCCC)[C@@H](OC(=O)CCCC)[C@H](OC(=O)CCCC)[C@@H]1O.CC(C)(C)C(=O)O.CC(C)(C)C(=O)O.CC(C)(C)C(=O)O.
What is the InChIKey of tris(2,2-dimethylpropanoic acid);[(2S,3R,4R,5S)-2-ethynyl-3-hydroxy-5,6-di(pentanoyloxy)oxan-4-yl] pentanoate?
The InChIKey is NYWVUKKHGFZITE-DHOMEUHGSA-N. The full InChI is InChI=1S/C22H34O8.3C5H10O2/c1-5-9-12-16(23)28-20-19(26)15(8-4)27-22(30-18(25)14-11-7-3)21(20)29-17(24)13-10-6-2;3*1-5(2,3)4(6)7/h4,15,19-22,26H,5-7,9-14H2,1-3H3;3*1-3H3,(H,6,7)/t15-,19+,20+,21-,22?;;;/m0.../s1.
What are the key properties of tris(2,2-dimethylpropanoic acid);[(2S,3R,4R,5S)-2-ethynyl-3-hydroxy-5,6-di(pentanoyloxy)oxan-4-yl] pentanoate?
tris(2,2-dimethylpropanoic acid);[(2S,3R,4R,5S)-2-ethynyl-3-hydroxy-5,6-di(pentanoyloxy)oxan-4-yl] pentanoate has a molecular weight of 732.91 g/mol, XLogP of 5.99, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,2-dimethylpropanoic acid);[(2S,3R,4R,5S)-2-ethynyl-3-hydroxy-5,6-di(pentanoyloxy)oxan-4-yl] pentanoate is sourced from PubChem (CID 159924951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).