[(2R,3R,4R)-3,4,5-triacetyloxy-2-[3-[[4-(3-hydroxypropoxy)phenyl]methyl]-4-methylindol-1-yl]-3,4-dihydro-2H-pyran-6-yl]methyl acetate

C33H37NO11 — CID 163853710

About [(2R,3R,4R)-3,4,5-triacetyloxy-2-[3-[[4-(3-hydroxypropoxy)phenyl]methyl]-4-methylindol-1-yl]-3,4-dihydro-2H-pyran-6-yl]methyl acetate

[(2R,3R,4R)-3,4,5-triacetyloxy-2-[3-[[4-(3-hydroxypropoxy)phenyl]methyl]-4-methylindol-1-yl]-3,4-dihydro-2H-pyran-6-yl]methyl acetate (PubChem CID 163853710) has the molecular formula C33H37NO11 and a molecular weight of 623.66 g/mol. Its IUPAC name is [(2R,3R,4R)-3,4,5-triacetyloxy-2-[3-[[4-(3-hydroxypropoxy)phenyl]methyl]-4-methylindol-1-yl]-3,4-dihydro-2H-pyran-6-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R)-3,4,5-triacetyloxy-2-[3-[[4-(3-hydroxypropoxy)phenyl]methyl]-4-methylindol-1-yl]-3,4-dihydro-2H-pyran-6-yl]methyl acetate
• PubChem CID: 163853710
• Molecular Formula: C33H37NO11
• Molecular Weight: 623.66 g/mol
• Exact Mass: 623.24
• IUPAC Name: [(2R,3R,4R)-3,4,5-triacetyloxy-2-[3-[[4-(3-hydroxypropoxy)phenyl]methyl]-4-methylindol-1-yl]-3,4-dihydro-2H-pyran-6-yl]methyl acetate
• SMILES: CC(=O)OCC1=C(OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](n2cc(Cc3ccc(OCCCO)cc3)c3c(C)cccc32)O1
• InChI: InChI=1S/C33H37NO11/c1-19-8-6-9-27-29(19)25(16-24-10-12-26(13-11-24)40-15-7-14-35)17-34(27)33-32(44-23(5)39)31(43-22(4)38)30(42-21(3)37)28(45-33)18-41-20(2)36/h6,8-13,17,31-33,35H,7,14-16,18H2,1-5H3/t31-,32+,33+/m0/s1
• InChIKey: OWNPPAFYSJGJPE-WIHCDAFUSA-N
• XLogP: 4.03
• TPSA: 148.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.66
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-3,4,5-triacetyloxy-2-[3-[[4-(3-hydroxypropoxy)phenyl]methyl]-4-methylindol-1-yl]-3,4-dihydro-2H-pyran-6-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R)-3,4,5-triacetyloxy-2-[3-[[4-(3-hydroxypropoxy)phenyl]methyl]-4-methylindol-1-yl]-3,4-dihydro-2H-pyran-6-yl]methyl acetate (CID 163853710) is [(2R,3R,4R)-3,4,5-triacetyloxy-2-[3-[[4-(3-hydroxypropoxy)phenyl]methyl]-4-methylindol-1-yl]-3,4-dihydro-2H-pyran-6-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R)-3,4,5-triacetyloxy-2-[3-[[4-(3-hydroxypropoxy)phenyl]methyl]-4-methylindol-1-yl]-3,4-dihydro-2H-pyran-6-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R)-3,4,5-triacetyloxy-2-[3-[[4-(3-hydroxypropoxy)phenyl]methyl]-4-methylindol-1-yl]-3,4-dihydro-2H-pyran-6-yl]methyl acetate is CC(=O)OCC1=C(OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](n2cc(Cc3ccc(OCCCO)cc3)c3c(C)cccc32)O1.

What is the InChIKey of [(2R,3R,4R)-3,4,5-triacetyloxy-2-[3-[[4-(3-hydroxypropoxy)phenyl]methyl]-4-methylindol-1-yl]-3,4-dihydro-2H-pyran-6-yl]methyl acetate?

The InChIKey is OWNPPAFYSJGJPE-WIHCDAFUSA-N. The full InChI is InChI=1S/C33H37NO11/c1-19-8-6-9-27-29(19)25(16-24-10-12-26(13-11-24)40-15-7-14-35)17-34(27)33-32(44-23(5)39)31(43-22(4)38)30(42-21(3)37)28(45-33)18-41-20(2)36/h6,8-13,17,31-33,35H,7,14-16,18H2,1-5H3/t31-,32+,33+/m0/s1.

What are the key properties of [(2R,3R,4R)-3,4,5-triacetyloxy-2-[3-[[4-(3-hydroxypropoxy)phenyl]methyl]-4-methylindol-1-yl]-3,4-dihydro-2H-pyran-6-yl]methyl acetate?

[(2R,3R,4R)-3,4,5-triacetyloxy-2-[3-[[4-(3-hydroxypropoxy)phenyl]methyl]-4-methylindol-1-yl]-3,4-dihydro-2H-pyran-6-yl]methyl acetate has a molecular weight of 623.66 g/mol, XLogP of 4.03, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R)-3,4,5-triacetyloxy-2-[3-[[4-(3-hydroxypropoxy)phenyl]methyl]-4-methylindol-1-yl]-3,4-dihydro-2H-pyran-6-yl]methyl acetate is sourced from PubChem (CID 163853710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).