[(2R,3S,4S,5R,6R)-5-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1H-indol-4-yl]peroxy]-3,4,6-trihydroxyoxan-2-yl]methyl acetate

C26H29NO9 — CID 87471332

IUPAC[(2R,3S,4S,5R,6R)-5-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1H-indol-4-yl]peroxy]-3,4,6-trihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O)[C@H](OOc2cccc3[nH]cc(CCc4ccc5c(c4)CCO5)c23)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H29NO9/c1-14(28)33-13-21-23(29)24(30)25(26(31)34-21)36-35-20-4-2-3-18-22(20)17(12-27-18)7-5-15-6-8-19-16(11-15)9-10-32-19/h2-4,6,8,11-12,21,23-27,29-31H,5,7,9-10,13H2,1H3/t21-,23-,24+,25-,26-/m1/s1
InChIKeyWPWRHFKDJYIVOX-XDXGNBCUSA-N
MW499.52 g/mol
LogP1.57
Rot. Bonds8

About [(2R,3S,4S,5R,6R)-5-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1H-indol-4-yl]peroxy]-3,4,6-trihydroxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-5-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1H-indol-4-yl]peroxy]-3,4,6-trihydroxyoxan-2-yl]methyl acetate (PubChem CID 87471332) has the molecular formula C26H29NO9 and a molecular weight of 499.52 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-5-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1H-indol-4-yl]peroxy]-3,4,6-trihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-5-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1H-indol-4-yl]peroxy]-3,4,6-trihydroxyoxan-2-yl]methyl acetate
PubChem CID87471332
Molecular FormulaC26H29NO9
Molecular Weight499.52 g/mol
Exact Mass499.18
IUPAC Name[(2R,3S,4S,5R,6R)-5-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1H-indol-4-yl]peroxy]-3,4,6-trihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O)[C@H](OOc2cccc3[nH]cc(CCc4ccc5c(c4)CCO5)c23)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H29NO9/c1-14(28)33-13-21-23(29)24(30)25(26(31)34-21)36-35-20-4-2-3-18-22(20)17(12-27-18)7-5-15-6-8-19-16(11-15)9-10-32-19/h2-4,6,8,11-12,21,23-27,29-31H,5,7,9-10,13H2,1H3/t21-,23-,24+,25-,26-/m1/s1
InChIKeyWPWRHFKDJYIVOX-XDXGNBCUSA-N
XLogP1.57
TPSA139.70 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6R)-5-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1H-indol-4-yl]peroxy]-3,4,6-trihydroxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-3-[[3-[2-(4-ethoxyphenyl)ethyl]-1H-indol-4-yl]peroxy]-6-(hydroxymethyl)oxane-2,4,5-triol
CID 87471803
[6-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 23543192
1-(2,3-dihydro-1-benzofuran-5-yl)-5-methylhex-4-en-3-one
CID 103455479
[(2R,3S,4S,5R,6S)-6-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
CID 11476955
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 110210398
1-[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-N-methylmethanamine
CID 65429354
4-amino-1-(2,3-dihydro-1-benzofuran-5-yl)pentan-3-one
CID 116551761
1-[6-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-benzofuran-2-yl]ethanone
CID 58047503
4-amino-1-(2,3-dihydro-1-benzofuran-5-yl)-6-methylheptan-3-one
CID 116553577
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-(2-methoxyphenyl)propanamide
CID 110792398
2-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl-methylamino]propanoic acid
CID 122036768
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-methylpyrrolidin-3-yl)propan-1-one
CID 116570041

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-5-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1H-indol-4-yl]peroxy]-3,4,6-trihydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-5-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1H-indol-4-yl]peroxy]-3,4,6-trihydroxyoxan-2-yl]methyl acetate (CID 87471332) is [(2R,3S,4S,5R,6R)-5-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1H-indol-4-yl]peroxy]-3,4,6-trihydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-5-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1H-indol-4-yl]peroxy]-3,4,6-trihydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-5-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1H-indol-4-yl]peroxy]-3,4,6-trihydroxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O)[C@H](OOc2cccc3[nH]cc(CCc4ccc5c(c4)CCO5)c23)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-5-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1H-indol-4-yl]peroxy]-3,4,6-trihydroxyoxan-2-yl]methyl acetate?
The InChIKey is WPWRHFKDJYIVOX-XDXGNBCUSA-N. The full InChI is InChI=1S/C26H29NO9/c1-14(28)33-13-21-23(29)24(30)25(26(31)34-21)36-35-20-4-2-3-18-22(20)17(12-27-18)7-5-15-6-8-19-16(11-15)9-10-32-19/h2-4,6,8,11-12,21,23-27,29-31H,5,7,9-10,13H2,1H3/t21-,23-,24+,25-,26-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-5-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1H-indol-4-yl]peroxy]-3,4,6-trihydroxyoxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6R)-5-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1H-indol-4-yl]peroxy]-3,4,6-trihydroxyoxan-2-yl]methyl acetate has a molecular weight of 499.52 g/mol, XLogP of 1.57, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-5-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1H-indol-4-yl]peroxy]-3,4,6-trihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 87471332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).