(5S)-2-[2-[7-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]dibenzothiophen-3-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C28H28O9S — CID 144652672

About (5S)-2-[2-[7-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]dibenzothiophen-3-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(5S)-2-[2-[7-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]dibenzothiophen-3-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 144652672) has the molecular formula C28H28O9S and a molecular weight of 540.59 g/mol. Its IUPAC name is (5S)-2-[2-[7-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]dibenzothiophen-3-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (5S)-2-[2-[7-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]dibenzothiophen-3-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 144652672
• Molecular Formula: C28H28O9S
• Molecular Weight: 540.59 g/mol
• Exact Mass: 540.15
• IUPAC Name: (5S)-2-[2-[7-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]dibenzothiophen-3-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: OCC1CC(O)C(O)C(C#Cc2ccc3c(c2)sc2cc(C#CC4OC(CO)[C@@H](O)C(O)C4O)ccc23)O1
• InChI: InChI=1S/C28H28O9S/c29-12-16-11-19(31)25(32)20(36-16)7-3-14-1-5-17-18-6-2-15(10-24(18)38-23(17)9-14)4-8-21-26(33)28(35)27(34)22(13-30)37-21/h1-2,5-6,9-10,16,19-22,25-35H,11-13H2/t16?,19?,20?,21?,22?,25?,26?,27-,28?/m1/s1
• InChIKey: SWAZPGXJKHATKG-VDRPDZOWSA-N
• XLogP: -0.53
• TPSA: 160.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.59
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[2-[7-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]dibenzothiophen-3-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (5S)-2-[2-[7-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]dibenzothiophen-3-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 144652672) is (5S)-2-[2-[7-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]dibenzothiophen-3-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (5S)-2-[2-[7-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]dibenzothiophen-3-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (5S)-2-[2-[7-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]dibenzothiophen-3-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1CC(O)C(O)C(C#Cc2ccc3c(c2)sc2cc(C#CC4OC(CO)[C@@H](O)C(O)C4O)ccc23)O1.

What is the InChIKey of (5S)-2-[2-[7-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]dibenzothiophen-3-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is SWAZPGXJKHATKG-VDRPDZOWSA-N. The full InChI is InChI=1S/C28H28O9S/c29-12-16-11-19(31)25(32)20(36-16)7-3-14-1-5-17-18-6-2-15(10-24(18)38-23(17)9-14)4-8-21-26(33)28(35)27(34)22(13-30)37-21/h1-2,5-6,9-10,16,19-22,25-35H,11-13H2/t16?,19?,20?,21?,22?,25?,26?,27-,28?/m1/s1.

What are the key properties of (5S)-2-[2-[7-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]dibenzothiophen-3-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

(5S)-2-[2-[7-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]dibenzothiophen-3-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 540.59 g/mol, XLogP of -0.53, 2 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-[2-[7-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]dibenzothiophen-3-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 144652672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).