[(3S,5S)-5-[(2S,3R,5R)-2-[[(3aS,4S,7S)-2,2,6-trimethyl-4-tri(propan-2-yl)silyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-methyl-3-phenylmethoxyoxan-4-yl]oxy-4-methyl-3-(phenylmethoxymethyl)oxolan-3-yl] acetate

C46H70O12Si — CID 70834861

About [(3S,5S)-5-[(2S,3R,5R)-2-[[(3aS,4S,7S)-2,2,6-trimethyl-4-tri(propan-2-yl)silyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-methyl-3-phenylmethoxyoxan-4-yl]oxy-4-methyl-3-(phenylmethoxymethyl)oxolan-3-yl] acetate

[(3S,5S)-5-[(2S,3R,5R)-2-[[(3aS,4S,7S)-2,2,6-trimethyl-4-tri(propan-2-yl)silyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-methyl-3-phenylmethoxyoxan-4-yl]oxy-4-methyl-3-(phenylmethoxymethyl)oxolan-3-yl] acetate (PubChem CID 70834861) has the molecular formula C46H70O12Si and a molecular weight of 843.14 g/mol. Its IUPAC name is [(3S,5S)-5-[(2S,3R,5R)-2-[[(3aS,4S,7S)-2,2,6-trimethyl-4-tri(propan-2-yl)silyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-methyl-3-phenylmethoxyoxan-4-yl]oxy-4-methyl-3-(phenylmethoxymethyl)oxolan-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,5S)-5-[(2S,3R,5R)-2-[[(3aS,4S,7S)-2,2,6-trimethyl-4-tri(propan-2-yl)silyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-methyl-3-phenylmethoxyoxan-4-yl]oxy-4-methyl-3-(phenylmethoxymethyl)oxolan-3-yl] acetate
• PubChem CID: 70834861
• Molecular Formula: C46H70O12Si
• Molecular Weight: 843.14 g/mol
• Exact Mass: 842.46
• IUPAC Name: [(3S,5S)-5-[(2S,3R,5R)-2-[[(3aS,4S,7S)-2,2,6-trimethyl-4-tri(propan-2-yl)silyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-methyl-3-phenylmethoxyoxan-4-yl]oxy-4-methyl-3-(phenylmethoxymethyl)oxolan-3-yl] acetate
• SMILES: CC(=O)O[C@@]1(COCc2ccccc2)CO[C@@H](OC2[C@H](C)CO[C@@H](O[C@H]3C(C)O[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]4OC(C)(C)OC34)[C@@H]2OCc2ccccc2)C1C
• InChI: InChI=1S/C46H70O12Si/c1-28(2)59(29(3)4,30(5)6)58-44-41-39(56-45(11,12)57-41)38(33(9)52-44)54-43-40(49-25-36-21-17-14-18-22-36)37(31(7)23-50-43)53-42-32(8)46(27-51-42,55-34(10)47)26-48-24-35-19-15-13-16-20-35/h13-22,28-33,37-44H,23-27H2,1-12H3/t31-,32?,33?,37?,38+,39?,40-,41+,42+,43+,44+,46+/m1/s1
• InChIKey: LGFIUSWBAZVWLI-GJCOJEDKSA-N
• XLogP: 8.30
• TPSA: 118.60 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.14
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-5-[(2S,3R,5R)-2-[[(3aS,4S,7S)-2,2,6-trimethyl-4-tri(propan-2-yl)silyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-methyl-3-phenylmethoxyoxan-4-yl]oxy-4-methyl-3-(phenylmethoxymethyl)oxolan-3-yl] acetate?

The IUPAC name of [(3S,5S)-5-[(2S,3R,5R)-2-[[(3aS,4S,7S)-2,2,6-trimethyl-4-tri(propan-2-yl)silyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-methyl-3-phenylmethoxyoxan-4-yl]oxy-4-methyl-3-(phenylmethoxymethyl)oxolan-3-yl] acetate (CID 70834861) is [(3S,5S)-5-[(2S,3R,5R)-2-[[(3aS,4S,7S)-2,2,6-trimethyl-4-tri(propan-2-yl)silyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-methyl-3-phenylmethoxyoxan-4-yl]oxy-4-methyl-3-(phenylmethoxymethyl)oxolan-3-yl] acetate.

What is the SMILES notation for [(3S,5S)-5-[(2S,3R,5R)-2-[[(3aS,4S,7S)-2,2,6-trimethyl-4-tri(propan-2-yl)silyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-methyl-3-phenylmethoxyoxan-4-yl]oxy-4-methyl-3-(phenylmethoxymethyl)oxolan-3-yl] acetate?

The canonical SMILES for [(3S,5S)-5-[(2S,3R,5R)-2-[[(3aS,4S,7S)-2,2,6-trimethyl-4-tri(propan-2-yl)silyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-methyl-3-phenylmethoxyoxan-4-yl]oxy-4-methyl-3-(phenylmethoxymethyl)oxolan-3-yl] acetate is CC(=O)O[C@@]1(COCc2ccccc2)CO[C@@H](OC2[C@H](C)CO[C@@H](O[C@H]3C(C)O[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]4OC(C)(C)OC34)[C@@H]2OCc2ccccc2)C1C.

What is the InChIKey of [(3S,5S)-5-[(2S,3R,5R)-2-[[(3aS,4S,7S)-2,2,6-trimethyl-4-tri(propan-2-yl)silyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-methyl-3-phenylmethoxyoxan-4-yl]oxy-4-methyl-3-(phenylmethoxymethyl)oxolan-3-yl] acetate?

The InChIKey is LGFIUSWBAZVWLI-GJCOJEDKSA-N. The full InChI is InChI=1S/C46H70O12Si/c1-28(2)59(29(3)4,30(5)6)58-44-41-39(56-45(11,12)57-41)38(33(9)52-44)54-43-40(49-25-36-21-17-14-18-22-36)37(31(7)23-50-43)53-42-32(8)46(27-51-42,55-34(10)47)26-48-24-35-19-15-13-16-20-35/h13-22,28-33,37-44H,23-27H2,1-12H3/t31-,32?,33?,37?,38+,39?,40-,41+,42+,43+,44+,46+/m1/s1.

What are the key properties of [(3S,5S)-5-[(2S,3R,5R)-2-[[(3aS,4S,7S)-2,2,6-trimethyl-4-tri(propan-2-yl)silyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-methyl-3-phenylmethoxyoxan-4-yl]oxy-4-methyl-3-(phenylmethoxymethyl)oxolan-3-yl] acetate?

[(3S,5S)-5-[(2S,3R,5R)-2-[[(3aS,4S,7S)-2,2,6-trimethyl-4-tri(propan-2-yl)silyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-methyl-3-phenylmethoxyoxan-4-yl]oxy-4-methyl-3-(phenylmethoxymethyl)oxolan-3-yl] acetate has a molecular weight of 843.14 g/mol, XLogP of 8.30, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S)-5-[(2S,3R,5R)-2-[[(3aS,4S,7S)-2,2,6-trimethyl-4-tri(propan-2-yl)silyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-methyl-3-phenylmethoxyoxan-4-yl]oxy-4-methyl-3-(phenylmethoxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 70834861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).