[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] 2-(1H-indol-3-yl)acetate

C16H19NO7 — CID 91819868

IUPAC[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] 2-(1H-indol-3-yl)acetate
SMILESO=C(Cc1c[nH]c2ccccc12)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO
InChIInChI=1S/C16H19NO7/c18-7-11-15(13(20)14(21)16(22)23-11)24-12(19)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-18,20-22H,5,7H2/t11-,13-,14-,15-,16-/m1/s1
InChIKeyXSNPKRVRWPBMKE-JPIRQXTESA-N
MW337.33 g/mol
LogP-0.95
Rot. Bonds4

About [(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] 2-(1H-indol-3-yl)acetate

[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] 2-(1H-indol-3-yl)acetate (PubChem CID 91819868) has the molecular formula C16H19NO7 and a molecular weight of 337.33 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] 2-(1H-indol-3-yl)acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] 2-(1H-indol-3-yl)acetate
PubChem CID91819868
Molecular FormulaC16H19NO7
Molecular Weight337.33 g/mol
Exact Mass337.12
IUPAC Name[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] 2-(1H-indol-3-yl)acetate
SMILESO=C(Cc1c[nH]c2ccccc12)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO
InChIInChI=1S/C16H19NO7/c18-7-11-15(13(20)14(21)16(22)23-11)24-12(19)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-18,20-22H,5,7H2/t11-,13-,14-,15-,16-/m1/s1
InChIKeyXSNPKRVRWPBMKE-JPIRQXTESA-N
XLogP-0.95
TPSA132.24 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 5-0.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] 2-(1H-indol-3-yl)acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] 2-(1H-indol-3-yl)acetate (CID 91819868) is [(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] 2-(1H-indol-3-yl)acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] 2-(1H-indol-3-yl)acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] 2-(1H-indol-3-yl)acetate is O=C(Cc1c[nH]c2ccccc12)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO.
What is the InChIKey of [(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] 2-(1H-indol-3-yl)acetate?
The InChIKey is XSNPKRVRWPBMKE-JPIRQXTESA-N. The full InChI is InChI=1S/C16H19NO7/c18-7-11-15(13(20)14(21)16(22)23-11)24-12(19)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-18,20-22H,5,7H2/t11-,13-,14-,15-,16-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] 2-(1H-indol-3-yl)acetate?
[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] 2-(1H-indol-3-yl)acetate has a molecular weight of 337.33 g/mol, XLogP of -0.95, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] 2-(1H-indol-3-yl)acetate is sourced from PubChem (CID 91819868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).