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

C30H34O9 — CID 118873735

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

[(2S,4S,5R,6S)-4,5-diacetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]oxan-2-yl]methyl acetate (PubChem CID 118873735) has the molecular formula C30H34O9 and a molecular weight of 538.59 g/mol. Its IUPAC name is [(2S,4S,5R,6S)-4,5-diacetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,4S,5R,6S)-4,5-diacetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]oxan-2-yl]methyl acetate
• PubChem CID: 118873735
• Molecular Formula: C30H34O9
• Molecular Weight: 538.59 g/mol
• Exact Mass: 538.22
• IUPAC Name: [(2S,4S,5R,6S)-4,5-diacetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](c2ccc(C3CC3)c(Cc3ccc4c(c3)OCCO4)c2)O1
• InChI: InChI=1S/C30H34O9/c1-17(31)36-16-24-15-28(37-18(2)32)30(38-19(3)33)29(39-24)22-7-8-25(21-5-6-21)23(14-22)12-20-4-9-26-27(13-20)35-11-10-34-26/h4,7-9,13-14,21,24,28-30H,5-6,10-12,15-16H2,1-3H3/t24-,28-,29-,30+/m0/s1
• InChIKey: DXOKAQKDWZYLND-DNEFNOKRSA-N
• XLogP: 4.18
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.59
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,4S,5R,6S)-4,5-diacetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]oxan-2-yl]methyl acetate (CID 118873735) is [(2S,4S,5R,6S)-4,5-diacetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2S,4S,5R,6S)-4,5-diacetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](c2ccc(C3CC3)c(Cc3ccc4c(c3)OCCO4)c2)O1.

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

The InChIKey is DXOKAQKDWZYLND-DNEFNOKRSA-N. The full InChI is InChI=1S/C30H34O9/c1-17(31)36-16-24-15-28(37-18(2)32)30(38-19(3)33)29(39-24)22-7-8-25(21-5-6-21)23(14-22)12-20-4-9-26-27(13-20)35-11-10-34-26/h4,7-9,13-14,21,24,28-30H,5-6,10-12,15-16H2,1-3H3/t24-,28-,29-,30+/m0/s1.

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

[(2S,4S,5R,6S)-4,5-diacetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]oxan-2-yl]methyl acetate has a molecular weight of 538.59 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,5R,6S)-4,5-diacetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 118873735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).