[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]oxan-2-yl]methyl acetate

C32H36O11 — CID 67115857

About [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]oxan-2-yl]methyl acetate

[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]oxan-2-yl]methyl acetate (PubChem CID 67115857) has the molecular formula C32H36O11 and a molecular weight of 596.63 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]oxan-2-yl]methyl acetate
• PubChem CID: 67115857
• Molecular Formula: C32H36O11
• Molecular Weight: 596.63 g/mol
• Exact Mass: 596.23
• IUPAC Name: [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1OC(c2ccc(C3CC3)c(Cc3ccc4c(c3)OCCO4)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C32H36O11/c1-17(33)39-16-28-30(40-18(2)34)32(42-20(4)36)31(41-19(3)35)29(43-28)23-8-9-25(22-6-7-22)24(15-23)13-21-5-10-26-27(14-21)38-12-11-37-26/h5,8-10,14-15,22,28-32H,6-7,11-13,16H2,1-4H3/t28-,29?,30-,31+,32+/m1/s1
• InChIKey: WGTFHBOPFPZZFH-BXZFMWHFSA-N
• XLogP: 3.72
• TPSA: 132.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.63
LogP ≤ 5	3.72
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)-3,4,5-triacetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]oxan-2-yl]methyl acetate (CID 67115857) is [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(c2ccc(C3CC3)c(Cc3ccc4c(c3)OCCO4)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]oxan-2-yl]methyl acetate?

The InChIKey is WGTFHBOPFPZZFH-BXZFMWHFSA-N. The full InChI is InChI=1S/C32H36O11/c1-17(33)39-16-28-30(40-18(2)34)32(42-20(4)36)31(41-19(3)35)29(43-28)23-8-9-25(22-6-7-22)24(15-23)13-21-5-10-26-27(14-21)38-12-11-37-26/h5,8-10,14-15,22,28-32H,6-7,11-13,16H2,1-4H3/t28-,29?,30-,31+,32+/m1/s1.

What are the key properties of [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]oxan-2-yl]methyl acetate?

[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]oxan-2-yl]methyl acetate has a molecular weight of 596.63 g/mol, XLogP of 3.72, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 67115857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).