(3S,4S,5S,6R)-3-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

C24H27NO9 — CID 90909588

About (3S,4S,5S,6R)-3-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

(3S,4S,5S,6R)-3-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (PubChem CID 90909588) has the molecular formula C24H27NO9 and a molecular weight of 473.48 g/mol. Its IUPAC name is (3S,4S,5S,6R)-3-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.

Molecular Properties

• Compound Name: (3S,4S,5S,6R)-3-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
• PubChem CID: 90909588
• Molecular Formula: C24H27NO9
• Molecular Weight: 473.48 g/mol
• Exact Mass: 473.17
• IUPAC Name: (3S,4S,5S,6R)-3-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
• SMILES: OC[C@H]1OC(O)[C@@](O)(Oc2cccc3[nH]cc(CCc4ccc5c(c4)OCCO5)c23)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C24H27NO9/c26-12-19-21(27)22(28)24(30,23(29)33-19)34-17-3-1-2-15-20(17)14(11-25-15)6-4-13-5-7-16-18(10-13)32-9-8-31-16/h1-3,5,7,10-11,19,21-23,25-30H,4,6,8-9,12H2/t19-,21-,22+,23?,24+/m1/s1
• InChIKey: HURNAHDBXADMBS-AGGOYSMVSA-N
• XLogP: 0.22
• TPSA: 153.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.48
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,6R)-3-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?

The IUPAC name of (3S,4S,5S,6R)-3-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (CID 90909588) is (3S,4S,5S,6R)-3-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.

What is the SMILES notation for (3S,4S,5S,6R)-3-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?

The canonical SMILES for (3S,4S,5S,6R)-3-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is OC[C@H]1OC(O)[C@@](O)(Oc2cccc3[nH]cc(CCc4ccc5c(c4)OCCO5)c23)[C@@H](O)[C@@H]1O.

What is the InChIKey of (3S,4S,5S,6R)-3-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?

The InChIKey is HURNAHDBXADMBS-AGGOYSMVSA-N. The full InChI is InChI=1S/C24H27NO9/c26-12-19-21(27)22(28)24(30,23(29)33-19)34-17-3-1-2-15-20(17)14(11-25-15)6-4-13-5-7-16-18(10-13)32-9-8-31-16/h1-3,5,7,10-11,19,21-23,25-30H,4,6,8-9,12H2/t19-,21-,22+,23?,24+/m1/s1.

What are the key properties of (3S,4S,5S,6R)-3-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?

(3S,4S,5S,6R)-3-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol has a molecular weight of 473.48 g/mol, XLogP of 0.22, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5S,6R)-3-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 90909588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).