[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenoxy]oxan-2-yl]methyl acetate

C31H36O12 — CID 59711564

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenoxy]oxan-2-yl]methyl acetate (PubChem CID 59711564) has the molecular formula C31H36O12 and a molecular weight of 600.62 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenoxy]oxan-2-yl]methyl acetate
• PubChem CID: 59711564
• Molecular Formula: C31H36O12
• Molecular Weight: 600.62 g/mol
• Exact Mass: 600.22
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2Cc2ccc(O[C@@H]3CCOC3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C31H36O12/c1-18(32)37-17-27-28(38-19(2)33)29(39-20(3)34)30(40-21(4)35)31(43-27)42-26-8-6-5-7-23(26)15-22-9-11-24(12-10-22)41-25-13-14-36-16-25/h5-12,25,27-31H,13-17H2,1-4H3/t25-,27-,28-,29+,30-,31-/m1/s1
• InChIKey: SFMUTGTUROPHQD-PLBNMZSOSA-N
• XLogP: 2.91
• TPSA: 142.12 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.62
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenoxy]oxan-2-yl]methyl acetate (CID 59711564) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenoxy]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2Cc2ccc(O[C@@H]3CCOC3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

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

The InChIKey is SFMUTGTUROPHQD-PLBNMZSOSA-N. The full InChI is InChI=1S/C31H36O12/c1-18(32)37-17-27-28(38-19(2)33)29(39-20(3)34)30(40-21(4)35)31(43-27)42-26-8-6-5-7-23(26)15-22-9-11-24(12-10-22)41-25-13-14-36-16-25/h5-12,25,27-31H,13-17H2,1-4H3/t25-,27-,28-,29+,30-,31-/m1/s1.

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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 600.62 g/mol, XLogP of 2.91, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 59711564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).