2-(hydroxymethyl)-6-[2-[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]oxane-3,4,5-triol

About 2-(hydroxymethyl)-6-[2-[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]oxane-3,4,5-triol

2-(hydroxymethyl)-6-[2-[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]oxane-3,4,5-triol (PubChem CID 123707080) has the molecular formula C26H28O10 and a molecular weight of 500.50 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[2-[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name	2-(hydroxymethyl)-6-[2-[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]oxane-3,4,5-triol
PubChem CID	123707080
Molecular Formula	C26H28O10
Molecular Weight	500.50 g/mol
Exact Mass	500.17
IUPAC Name	2-(hydroxymethyl)-6-[2-[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]oxane-3,4,5-triol
SMILES	OCC1OC(C#Cc2ccc(C#CC3OC(CO)C(O)C(O)C3O)c3ccccc23)C(O)C(O)C1O
InChI	InChI=1S/C26H28O10/c27-11-19-23(31)25(33)21(29)17(35-19)9-7-13-5-6-14(16-4-2-1-3-15(13)16)8-10-18-22(30)26(34)24(32)20(12-28)36-18/h1-6,17-34H,11-12H2
InChIKey	SSYVLANQSSXQLP-UHFFFAOYSA-N
XLogP	-2.77
TPSA	180.30 Å²
H-Bond Donors	8
H-Bond Acceptors	10
Rotatable Bonds	2
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.50
LogP ≤ 5	-2.77
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[2-[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]oxane-3,4,5-triol?

The IUPAC name of 2-(hydroxymethyl)-6-[2-[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]oxane-3,4,5-triol (CID 123707080) is 2-(hydroxymethyl)-6-[2-[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]oxane-3,4,5-triol.

What is the SMILES notation for 2-(hydroxymethyl)-6-[2-[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]oxane-3,4,5-triol?

The canonical SMILES for 2-(hydroxymethyl)-6-[2-[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]oxane-3,4,5-triol is OCC1OC(C#Cc2ccc(C#CC3OC(CO)C(O)C(O)C3O)c3ccccc23)C(O)C(O)C1O.

What is the InChIKey of 2-(hydroxymethyl)-6-[2-[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]oxane-3,4,5-triol?

The InChIKey is SSYVLANQSSXQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O10/c27-11-19-23(31)25(33)21(29)17(35-19)9-7-13-5-6-14(16-4-2-1-3-15(13)16)8-10-18-22(30)26(34)24(32)20(12-28)36-18/h1-6,17-34H,11-12H2.

What are the key properties of 2-(hydroxymethyl)-6-[2-[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]oxane-3,4,5-triol?

2-(hydroxymethyl)-6-[2-[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]oxane-3,4,5-triol has a molecular weight of 500.50 g/mol, XLogP of -2.77, 2 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(hydroxymethyl)-6-[2-[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]oxane-3,4,5-triol is sourced from PubChem (CID 123707080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).