[(4S,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl] 3-(1H-indol-3-yl)propanoate

C25H31NO9 — CID 163893061

IUPAC[(4S,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl] 3-(1H-indol-3-yl)propanoate
SMILESCCC(=O)OC1C(OC(=O)CCc2c[nH]c3ccccc23)OC[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC
InChIInChI=1S/C25H31NO9/c1-4-19(27)32-18-14-31-25(24(34-21(29)6-3)23(18)33-20(28)5-2)35-22(30)12-11-15-13-26-17-10-8-7-9-16(15)17/h7-10,13,18,23-26H,4-6,11-12,14H2,1-3H3/t18-,23+,24?,25?/m1/s1
InChIKeyQDFPQXHJLHBDPE-QWHMOUQSSA-N
MW489.52 g/mol
LogP2.97
Rot. Bonds10

About [(4S,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl] 3-(1H-indol-3-yl)propanoate

[(4S,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl] 3-(1H-indol-3-yl)propanoate (PubChem CID 163893061) has the molecular formula C25H31NO9 and a molecular weight of 489.52 g/mol. Its IUPAC name is [(4S,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl] 3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[(4S,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl] 3-(1H-indol-3-yl)propanoate
PubChem CID163893061
Molecular FormulaC25H31NO9
Molecular Weight489.52 g/mol
Exact Mass489.20
IUPAC Name[(4S,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl] 3-(1H-indol-3-yl)propanoate
SMILESCCC(=O)OC1C(OC(=O)CCc2c[nH]c3ccccc23)OC[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC
InChIInChI=1S/C25H31NO9/c1-4-19(27)32-18-14-31-25(24(34-21(29)6-3)23(18)33-20(28)5-2)35-22(30)12-11-15-13-26-17-10-8-7-9-16(15)17/h7-10,13,18,23-26H,4-6,11-12,14H2,1-3H3/t18-,23+,24?,25?/m1/s1
InChIKeyQDFPQXHJLHBDPE-QWHMOUQSSA-N
XLogP2.97
TPSA130.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4R,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl] 3-(1H-indol-3-yl)propanoate
CID 146662879
[(3S,4S,5R,6S)-4,5,6-tris[3-(1H-indol-3-yl)propanoyloxy]oxan-3-yl] 3-(1H-indol-3-yl)propanoate
CID 146662821
2-[(2S,3R,4S,5R)-3,4,5-tris[3-(1H-indol-3-yl)propanoyloxy]oxan-2-yl]oxybenzoic acid
CID 156653715
(2S,3S,4S,5R)-3,4,5,6-tetrakis[3-(1H-indol-3-yl)propanoyloxy]oxane-2-carboxylic acid
CID 146662836
oxan-2-yl 3-(1H-indol-3-yl)propanoate
CID 142492756
[(2S)-oxan-2-yl] 3-(1H-indol-3-yl)propanoate
CID 153373309
[(3aR,6aR)-6-[2-(1H-indol-3-yl)acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(1H-indol-3-yl)acetate
CID 142492744
[(2S,4S,5R)-4,5-di(propanoyloxy)oxan-2-yl] (E)-3-(1H-indol-3-yl)prop-2-enoate
CID 162466294
1-(1H-indol-3-yl)hexan-3-one
CID 166814803
pentyl 3-(1H-indol-3-yl)propanoate
CID 70811312
1-(2,5-dimethylmorpholin-4-yl)-3-(1H-indol-3-yl)propan-1-one
CID 43420925
6-(1H-indol-3-yl)hexan-3-one
CID 58575746

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl] 3-(1H-indol-3-yl)propanoate?
The IUPAC name of [(4S,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl] 3-(1H-indol-3-yl)propanoate (CID 163893061) is [(4S,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl] 3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [(4S,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl] 3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [(4S,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl] 3-(1H-indol-3-yl)propanoate is CCC(=O)OC1C(OC(=O)CCc2c[nH]c3ccccc23)OC[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC.
What is the InChIKey of [(4S,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl] 3-(1H-indol-3-yl)propanoate?
The InChIKey is QDFPQXHJLHBDPE-QWHMOUQSSA-N. The full InChI is InChI=1S/C25H31NO9/c1-4-19(27)32-18-14-31-25(24(34-21(29)6-3)23(18)33-20(28)5-2)35-22(30)12-11-15-13-26-17-10-8-7-9-16(15)17/h7-10,13,18,23-26H,4-6,11-12,14H2,1-3H3/t18-,23+,24?,25?/m1/s1.
What are the key properties of [(4S,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl] 3-(1H-indol-3-yl)propanoate?
[(4S,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl] 3-(1H-indol-3-yl)propanoate has a molecular weight of 489.52 g/mol, XLogP of 2.97, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-3,4,5-tri(propanoyloxy)oxan-2-yl] 3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 163893061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).