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

C27H27NO7 — CID 59739887

IUPAC[6-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methyl]naphthalen-2-yl] acetate
SMILESCC(=O)Oc1ccc2cc(Cc3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccccc34)ccc2c1
InChIInChI=1S/C27H27NO7/c1-15(30)34-20-9-8-17-10-16(6-7-18(17)12-20)11-19-13-28(22-5-3-2-4-21(19)22)27-26(33)25(32)24(31)23(14-29)35-27/h2-10,12-13,23-27,29,31-33H,11,14H2,1H3/t23-,24-,25+,26-,27-/m1/s1
InChIKeyQKSWGKJHCFRDBN-IURCNINISA-N
MW477.51 g/mol
LogP2.28
Rot. Bonds5

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

[6-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methyl]naphthalen-2-yl] acetate (PubChem CID 59739887) has the molecular formula C27H27NO7 and a molecular weight of 477.51 g/mol. Its IUPAC name is [6-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methyl]naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[6-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methyl]naphthalen-2-yl] acetate
PubChem CID59739887
Molecular FormulaC27H27NO7
Molecular Weight477.51 g/mol
Exact Mass477.18
IUPAC Name[6-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methyl]naphthalen-2-yl] acetate
SMILESCC(=O)Oc1ccc2cc(Cc3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccccc34)ccc2c1
InChIInChI=1S/C27H27NO7/c1-15(30)34-20-9-8-17-10-16(6-7-18(17)12-20)11-19-13-28(22-5-3-2-4-21(19)22)27-26(33)25(32)24(31)23(14-29)35-27/h2-10,12-13,23-27,29,31-33H,11,14H2,1H3/t23-,24-,25+,26-,27-/m1/s1
InChIKeyQKSWGKJHCFRDBN-IURCNINISA-N
XLogP2.28
TPSA121.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [6-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methyl]naphthalen-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methyl]naphthalen-2-yl] acetate?
The IUPAC name of [6-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methyl]naphthalen-2-yl] acetate (CID 59739887) is [6-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methyl]naphthalen-2-yl] acetate.
What is the SMILES notation for [6-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methyl]naphthalen-2-yl] acetate?
The canonical SMILES for [6-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methyl]naphthalen-2-yl] acetate is CC(=O)Oc1ccc2cc(Cc3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccccc34)ccc2c1.
What is the InChIKey of [6-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methyl]naphthalen-2-yl] acetate?
The InChIKey is QKSWGKJHCFRDBN-IURCNINISA-N. The full InChI is InChI=1S/C27H27NO7/c1-15(30)34-20-9-8-17-10-16(6-7-18(17)12-20)11-19-13-28(22-5-3-2-4-21(19)22)27-26(33)25(32)24(31)23(14-29)35-27/h2-10,12-13,23-27,29,31-33H,11,14H2,1H3/t23-,24-,25+,26-,27-/m1/s1.
What are the key properties of [6-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methyl]naphthalen-2-yl] acetate?
[6-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methyl]naphthalen-2-yl] acetate has a molecular weight of 477.51 g/mol, XLogP of 2.28, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methyl]naphthalen-2-yl] acetate is sourced from PubChem (CID 59739887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).