[(2R,3R,4S,5R,6R)-6-[[(3aR,5R,6R,6aR)-2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-4-acetyloxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate

C39H46O12 — CID 11285509

About [(2R,3R,4S,5R,6R)-6-[[(3aR,5R,6R,6aR)-2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-4-acetyloxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate

[(2R,3R,4S,5R,6R)-6-[[(3aR,5R,6R,6aR)-2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-4-acetyloxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate (PubChem CID 11285509) has the molecular formula C39H46O12 and a molecular weight of 706.79 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[[(3aR,5R,6R,6aR)-2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-4-acetyloxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-6-[[(3aR,5R,6R,6aR)-2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-4-acetyloxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
• PubChem CID: 11285509
• Molecular Formula: C39H46O12
• Molecular Weight: 706.79 g/mol
• Exact Mass: 706.30
• IUPAC Name: [(2R,3R,4S,5R,6R)-6-[[(3aR,5R,6R,6aR)-2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-4-acetyloxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@@H](O[C@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2COCc2ccccc2)O[C@H](COCc2ccccc2)[C@H]1OC(C)=O
• InChI: InChI=1S/C39H46O12/c1-25(40)45-32-30(23-42-20-27-14-8-5-9-15-27)47-37(35(34(32)46-26(2)41)44-22-29-18-12-7-13-19-29)49-33-31(24-43-21-28-16-10-6-11-17-28)48-38-36(33)50-39(3,4)51-38/h5-19,30-38H,20-24H2,1-4H3/t30-,31-,32-,33-,34+,35-,36-,37-,38-/m1/s1
• InChIKey: HTLGPXQGVKXBJD-IYCAMXROSA-N
• XLogP: 4.86
• TPSA: 126.44 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.79
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-[[(3aR,5R,6R,6aR)-2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-4-acetyloxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-6-[[(3aR,5R,6R,6aR)-2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-4-acetyloxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate (CID 11285509) is [(2R,3R,4S,5R,6R)-6-[[(3aR,5R,6R,6aR)-2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-4-acetyloxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-[[(3aR,5R,6R,6aR)-2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-4-acetyloxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[[(3aR,5R,6R,6aR)-2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-4-acetyloxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@@H](O[C@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2COCc2ccccc2)O[C@H](COCc2ccccc2)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-6-[[(3aR,5R,6R,6aR)-2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-4-acetyloxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate?

The InChIKey is HTLGPXQGVKXBJD-IYCAMXROSA-N. The full InChI is InChI=1S/C39H46O12/c1-25(40)45-32-30(23-42-20-27-14-8-5-9-15-27)47-37(35(34(32)46-26(2)41)44-22-29-18-12-7-13-19-29)49-33-31(24-43-21-28-16-10-6-11-17-28)48-38-36(33)50-39(3,4)51-38/h5-19,30-38H,20-24H2,1-4H3/t30-,31-,32-,33-,34+,35-,36-,37-,38-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-6-[[(3aR,5R,6R,6aR)-2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-4-acetyloxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate?

[(2R,3R,4S,5R,6R)-6-[[(3aR,5R,6R,6aR)-2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-4-acetyloxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate has a molecular weight of 706.79 g/mol, XLogP of 4.86, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-6-[[(3aR,5R,6R,6aR)-2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-4-acetyloxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 11285509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).