[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(5-methoxy-1-methylindol-3-yl)oxan-2-yl]methyl acetate

C24H29NO10 — CID 102151331

About [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(5-methoxy-1-methylindol-3-yl)oxan-2-yl]methyl acetate

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(5-methoxy-1-methylindol-3-yl)oxan-2-yl]methyl acetate (PubChem CID 102151331) has the molecular formula C24H29NO10 and a molecular weight of 491.49 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(5-methoxy-1-methylindol-3-yl)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(5-methoxy-1-methylindol-3-yl)oxan-2-yl]methyl acetate
• PubChem CID: 102151331
• Molecular Formula: C24H29NO10
• Molecular Weight: 491.49 g/mol
• Exact Mass: 491.18
• IUPAC Name: [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(5-methoxy-1-methylindol-3-yl)oxan-2-yl]methyl acetate
• SMILES: COc1ccc2c(c1)c([C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)cn2C
• InChI: InChI=1S/C24H29NO10/c1-12(26)31-11-20-22(32-13(2)27)24(34-15(4)29)23(33-14(3)28)21(35-20)18-10-25(5)19-8-7-16(30-6)9-17(18)19/h7-10,20-24H,11H2,1-6H3/t20-,21+,22-,23+,24+/m1/s1
• InChIKey: MDTWYWSWXWIAQE-KNOCVWDGSA-N
• XLogP: 1.99
• TPSA: 128.59 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.49
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(5-methoxy-1-methylindol-3-yl)oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(5-methoxy-1-methylindol-3-yl)oxan-2-yl]methyl acetate (CID 102151331) is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(5-methoxy-1-methylindol-3-yl)oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(5-methoxy-1-methylindol-3-yl)oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(5-methoxy-1-methylindol-3-yl)oxan-2-yl]methyl acetate is COc1ccc2c(c1)c([C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)cn2C.

What is the InChIKey of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(5-methoxy-1-methylindol-3-yl)oxan-2-yl]methyl acetate?

The InChIKey is MDTWYWSWXWIAQE-KNOCVWDGSA-N. The full InChI is InChI=1S/C24H29NO10/c1-12(26)31-11-20-22(32-13(2)27)24(34-15(4)29)23(33-14(3)28)21(35-20)18-10-25(5)19-8-7-16(30-6)9-17(18)19/h7-10,20-24H,11H2,1-6H3/t20-,21+,22-,23+,24+/m1/s1.

What are the key properties of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(5-methoxy-1-methylindol-3-yl)oxan-2-yl]methyl acetate?

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(5-methoxy-1-methylindol-3-yl)oxan-2-yl]methyl acetate has a molecular weight of 491.49 g/mol, XLogP of 1.99, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(5-methoxy-1-methylindol-3-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 102151331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).