2-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]naphthalene-1,4-dione

C17H18O7 — CID 102427811

IUPAC2-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]naphthalene-1,4-dione
SMILESO=C1C=C(C[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)c2ccccc21
InChIInChI=1S/C17H18O7/c18-7-13-16(22)17(23)15(21)12(24-13)6-8-5-11(19)9-3-1-2-4-10(9)14(8)20/h1-5,12-13,15-18,21-23H,6-7H2/t12-,13-,15+,16-,17-/m1/s1
InChIKeyNTYPINVOWDKYGP-MAURAIGZSA-N
MW334.32 g/mol
LogP-0.78
Rot. Bonds3

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

2-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]naphthalene-1,4-dione (PubChem CID 102427811) has the molecular formula C17H18O7 and a molecular weight of 334.32 g/mol. Its IUPAC name is 2-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]naphthalene-1,4-dione
PubChem CID102427811
Molecular FormulaC17H18O7
Molecular Weight334.32 g/mol
Exact Mass334.11
IUPAC Name2-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]naphthalene-1,4-dione
SMILESO=C1C=C(C[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)c2ccccc21
InChIInChI=1S/C17H18O7/c18-7-13-16(22)17(23)15(21)12(24-13)6-8-5-11(19)9-3-1-2-4-10(9)14(8)20/h1-5,12-13,15-18,21-23H,6-7H2/t12-,13-,15+,16-,17-/m1/s1
InChIKeyNTYPINVOWDKYGP-MAURAIGZSA-N
XLogP-0.78
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 5-0.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 2-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]naphthalene-1,4-dione 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 2-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]naphthalene-1,4-dione?
The IUPAC name of 2-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]naphthalene-1,4-dione (CID 102427811) is 2-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]naphthalene-1,4-dione.
What is the SMILES notation for 2-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]naphthalene-1,4-dione?
The canonical SMILES for 2-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]naphthalene-1,4-dione is O=C1C=C(C[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)c2ccccc21.
What is the InChIKey of 2-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]naphthalene-1,4-dione?
The InChIKey is NTYPINVOWDKYGP-MAURAIGZSA-N. The full InChI is InChI=1S/C17H18O7/c18-7-13-16(22)17(23)15(21)12(24-13)6-8-5-11(19)9-3-1-2-4-10(9)14(8)20/h1-5,12-13,15-18,21-23H,6-7H2/t12-,13-,15+,16-,17-/m1/s1.
What are the key properties of 2-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]naphthalene-1,4-dione?
2-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]naphthalene-1,4-dione has a molecular weight of 334.32 g/mol, XLogP of -0.78, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]naphthalene-1,4-dione is sourced from PubChem (CID 102427811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).