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

C26H29NO8 — CID 11397545

IUPAC[(2R,3S,4S,5R,6S)-6-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1H-indol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2cccc3[nH]cc(CCc4ccc5c(c4)CCO5)c23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H29NO8/c1-14(28)33-13-21-23(29)24(30)25(31)26(35-21)34-20-4-2-3-18-22(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
InChIKeyZBYWUXXLWGUSPV-XDXGNBCUSA-N
MW483.52 g/mol
LogP1.64
Rot. Bonds7

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

[(2R,3S,4S,5R,6S)-6-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1H-indol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (PubChem CID 11397545) has the molecular formula C26H29NO8 and a molecular weight of 483.52 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1H-indol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-6-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1H-indol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
PubChem CID11397545
Molecular FormulaC26H29NO8
Molecular Weight483.52 g/mol
Exact Mass483.19
IUPAC Name[(2R,3S,4S,5R,6S)-6-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1H-indol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2cccc3[nH]cc(CCc4ccc5c(c4)CCO5)c23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H29NO8/c1-14(28)33-13-21-23(29)24(30)25(31)26(35-21)34-20-4-2-3-18-22(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
InChIKeyZBYWUXXLWGUSPV-XDXGNBCUSA-N
XLogP1.64
TPSA130.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1H-indol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-6-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1H-indol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (CID 11397545) is [(2R,3S,4S,5R,6S)-6-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1H-indol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1H-indol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1H-indol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2cccc3[nH]cc(CCc4ccc5c(c4)CCO5)c23)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1H-indol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The InChIKey is ZBYWUXXLWGUSPV-XDXGNBCUSA-N. The full InChI is InChI=1S/C26H29NO8/c1-14(28)33-13-21-23(29)24(30)25(31)26(35-21)34-20-4-2-3-18-22(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,6S)-6-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1H-indol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6S)-6-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1H-indol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate has a molecular weight of 483.52 g/mol, XLogP of 1.64, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-6-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1H-indol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 11397545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).