7-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxychromen-2-one

C21H26O12 — CID 163000882

About 7-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxychromen-2-one

7-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxychromen-2-one (PubChem CID 163000882) has the molecular formula C21H26O12 and a molecular weight of 470.43 g/mol. Its IUPAC name is 7-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxychromen-2-one.

Molecular Properties

• Compound Name: 7-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxychromen-2-one
• PubChem CID: 163000882
• Molecular Formula: C21H26O12
• Molecular Weight: 470.43 g/mol
• Exact Mass: 470.14
• IUPAC Name: 7-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxychromen-2-one
• SMILES: O=c1ccc2ccc(O[C@@H]3O[C@H](COC[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2o1
• InChI: InChI=1S/C21H26O12/c22-8-21(28)9-30-14(19(21)27)7-29-6-13-16(24)17(25)18(26)20(33-13)31-11-3-1-10-2-4-15(23)32-12(10)5-11/h1-5,13-14,16-20,22,24-28H,6-9H2/t13-,14+,16-,17+,18-,19+,20-,21-/m1/s1
• InChIKey: NTZOISCFNGTOPB-AJYOKVBRSA-N
• XLogP: -2.52
• TPSA: 188.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	470.43
LogP ≤ 5	-2.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxychromen-2-one?

The IUPAC name of 7-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxychromen-2-one (CID 163000882) is 7-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxychromen-2-one.

What is the SMILES notation for 7-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxychromen-2-one?

The canonical SMILES for 7-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxychromen-2-one is O=c1ccc2ccc(O[C@@H]3O[C@H](COC[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2o1.

What is the InChIKey of 7-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxychromen-2-one?

The InChIKey is NTZOISCFNGTOPB-AJYOKVBRSA-N. The full InChI is InChI=1S/C21H26O12/c22-8-21(28)9-30-14(19(21)27)7-29-6-13-16(24)17(25)18(26)20(33-13)31-11-3-1-10-2-4-15(23)32-12(10)5-11/h1-5,13-14,16-20,22,24-28H,6-9H2/t13-,14+,16-,17+,18-,19+,20-,21-/m1/s1.

What are the key properties of 7-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxychromen-2-one?

7-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxychromen-2-one has a molecular weight of 470.43 g/mol, XLogP of -2.52, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxychromen-2-one is sourced from PubChem (CID 163000882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).