1-[3-[[(1S,2R,4R,5S,6S)-1,5,6-trihydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]oxy]indol-1-yl]ethanone

C16H17NO7 — CID 57249492

IUPAC1-[3-[[(1S,2R,4R,5S,6S)-1,5,6-trihydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]oxy]indol-1-yl]ethanone
SMILESCC(=O)n1cc(O[C@H]2O[C@H](CO)[C@@]3(O)[C@H](O)[C@@]23O)c2ccccc21
InChIInChI=1S/C16H17NO7/c1-8(19)17-6-11(9-4-2-3-5-10(9)17)23-14-16(22)13(20)15(16,21)12(7-18)24-14/h2-6,12-14,18,20-22H,7H2,1H3/t12-,13+,14+,15-,16-/m1/s1
InChIKeyVZZXZYBHRJQMMU-LYYZXLFJSA-N
MW335.31 g/mol
LogP-0.77
Rot. Bonds3

About 1-[3-[[(1S,2R,4R,5S,6S)-1,5,6-trihydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]oxy]indol-1-yl]ethanone

1-[3-[[(1S,2R,4R,5S,6S)-1,5,6-trihydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]oxy]indol-1-yl]ethanone (PubChem CID 57249492) has the molecular formula C16H17NO7 and a molecular weight of 335.31 g/mol. Its IUPAC name is 1-[3-[[(1S,2R,4R,5S,6S)-1,5,6-trihydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]oxy]indol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[[(1S,2R,4R,5S,6S)-1,5,6-trihydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]oxy]indol-1-yl]ethanone
PubChem CID57249492
Molecular FormulaC16H17NO7
Molecular Weight335.31 g/mol
Exact Mass335.10
IUPAC Name1-[3-[[(1S,2R,4R,5S,6S)-1,5,6-trihydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]oxy]indol-1-yl]ethanone
SMILESCC(=O)n1cc(O[C@H]2O[C@H](CO)[C@@]3(O)[C@H](O)[C@@]23O)c2ccccc21
InChIInChI=1S/C16H17NO7/c1-8(19)17-6-11(9-4-2-3-5-10(9)17)23-14-16(22)13(20)15(16,21)12(7-18)24-14/h2-6,12-14,18,20-22H,7H2,1H3/t12-,13+,14+,15-,16-/m1/s1
InChIKeyVZZXZYBHRJQMMU-LYYZXLFJSA-N
XLogP-0.77
TPSA121.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[3-[[(1S,2R,4R,5S,6S)-1,5,6-trihydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]oxy]indol-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(1S,2R,4R,5S,6S)-1,5,6-trihydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]oxy]indol-1-yl]ethanone?
The IUPAC name of 1-[3-[[(1S,2R,4R,5S,6S)-1,5,6-trihydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]oxy]indol-1-yl]ethanone (CID 57249492) is 1-[3-[[(1S,2R,4R,5S,6S)-1,5,6-trihydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]oxy]indol-1-yl]ethanone.
What is the SMILES notation for 1-[3-[[(1S,2R,4R,5S,6S)-1,5,6-trihydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]oxy]indol-1-yl]ethanone?
The canonical SMILES for 1-[3-[[(1S,2R,4R,5S,6S)-1,5,6-trihydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]oxy]indol-1-yl]ethanone is CC(=O)n1cc(O[C@H]2O[C@H](CO)[C@@]3(O)[C@H](O)[C@@]23O)c2ccccc21.
What is the InChIKey of 1-[3-[[(1S,2R,4R,5S,6S)-1,5,6-trihydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]oxy]indol-1-yl]ethanone?
The InChIKey is VZZXZYBHRJQMMU-LYYZXLFJSA-N. The full InChI is InChI=1S/C16H17NO7/c1-8(19)17-6-11(9-4-2-3-5-10(9)17)23-14-16(22)13(20)15(16,21)12(7-18)24-14/h2-6,12-14,18,20-22H,7H2,1H3/t12-,13+,14+,15-,16-/m1/s1.
What are the key properties of 1-[3-[[(1S,2R,4R,5S,6S)-1,5,6-trihydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]oxy]indol-1-yl]ethanone?
1-[3-[[(1S,2R,4R,5S,6S)-1,5,6-trihydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]oxy]indol-1-yl]ethanone has a molecular weight of 335.31 g/mol, XLogP of -0.77, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(1S,2R,4R,5S,6S)-1,5,6-trihydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]oxy]indol-1-yl]ethanone is sourced from PubChem (CID 57249492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).