[(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-3-(1H-indol-3-yl)prop-2-enoate

C29H35NO11 — CID 146662864

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-3-(1H-indol-3-yl)prop-2-enoate
SMILESCCC(=O)OC[C@H]1O[C@H](OC(=O)/C=C/c2c[nH]c3ccccc23)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC
InChIInChI=1S/C29H35NO11/c1-5-21(31)36-16-20-26(38-22(32)6-2)27(39-23(33)7-3)28(40-24(34)8-4)29(37-20)41-25(35)14-13-17-15-30-19-12-10-9-11-18(17)19/h9-15,20,26-30H,5-8,16H2,1-4H3/b14-13+/t20-,26-,27+,28-,29-/m1/s1
InChIKeyGNQVFPFTFBHTIP-WXKKXIACSA-N
MW573.60 g/mol
LogP3.37
Rot. Bonds12

About [(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-3-(1H-indol-3-yl)prop-2-enoate

[(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-3-(1H-indol-3-yl)prop-2-enoate (PubChem CID 146662864) has the molecular formula C29H35NO11 and a molecular weight of 573.60 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-3-(1H-indol-3-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-3-(1H-indol-3-yl)prop-2-enoate
PubChem CID146662864
Molecular FormulaC29H35NO11
Molecular Weight573.60 g/mol
Exact Mass573.22
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-3-(1H-indol-3-yl)prop-2-enoate
SMILESCCC(=O)OC[C@H]1O[C@H](OC(=O)/C=C/c2c[nH]c3ccccc23)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC
InChIInChI=1S/C29H35NO11/c1-5-21(31)36-16-20-26(38-22(32)6-2)27(39-23(33)7-3)28(40-24(34)8-4)29(37-20)41-25(35)14-13-17-15-30-19-12-10-9-11-18(17)19/h9-15,20,26-30H,5-8,16H2,1-4H3/b14-13+/t20-,26-,27+,28-,29-/m1/s1
InChIKeyGNQVFPFTFBHTIP-WXKKXIACSA-N
XLogP3.37
TPSA156.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.60
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-O-methyl 4-O-[(2S,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-but-2-enedioate
CID 151888132
[(2S,4S,5R)-4,5-di(propanoyloxy)oxan-2-yl] (E)-3-(1H-indol-3-yl)prop-2-enoate
CID 162466294
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate
CID 122219992
3-(1H-indol-3-yl)prop-2-enamide;propanoic acid
CID 174449864
2-(1H-indol-3-yl)ethenyl 3-(1H-indol-3-yl)prop-2-enoate
CID 163135142
2-(4-methylmorpholin-4-ium-4-yl)ethyl (E)-3-(1H-indol-3-yl)prop-2-enoate iodide
CID 6447070
[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate
CID 3079328
(E)-but-2-enedioyl dichloride;ethyl (E)-4-chloro-4-oxobut-2-enoate;(E)-3-(1H-indol-3-yl)prop-2-enoyl chloride;(E)-3-phenylprop-2-enoyl chloride;prop-2-ynoyl chloride
CID 162265970
N-cyclopentyl-3-(1H-indol-3-yl)prop-2-enamide
CID 73338847
1,3-bis(1H-indol-3-yl)prop-2-en-1-one
CID 4206840
[(2R,3S,4S,5R,6S)-6-[[(E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enoyl]amino]oxy-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate
CID 146297667
[(2R,3S,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-methoxyoxan-2-yl]methyl butanoate
CID 146662906

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-3-(1H-indol-3-yl)prop-2-enoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-3-(1H-indol-3-yl)prop-2-enoate (CID 146662864) is [(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-3-(1H-indol-3-yl)prop-2-enoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-3-(1H-indol-3-yl)prop-2-enoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-3-(1H-indol-3-yl)prop-2-enoate is CCC(=O)OC[C@H]1O[C@H](OC(=O)/C=C/c2c[nH]c3ccccc23)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-3-(1H-indol-3-yl)prop-2-enoate?
The InChIKey is GNQVFPFTFBHTIP-WXKKXIACSA-N. The full InChI is InChI=1S/C29H35NO11/c1-5-21(31)36-16-20-26(38-22(32)6-2)27(39-23(33)7-3)28(40-24(34)8-4)29(37-20)41-25(35)14-13-17-15-30-19-12-10-9-11-18(17)19/h9-15,20,26-30H,5-8,16H2,1-4H3/b14-13+/t20-,26-,27+,28-,29-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-3-(1H-indol-3-yl)prop-2-enoate?
[(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-3-(1H-indol-3-yl)prop-2-enoate has a molecular weight of 573.60 g/mol, XLogP of 3.37, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-3-(1H-indol-3-yl)prop-2-enoate is sourced from PubChem (CID 146662864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).