[(3aS,4R,7S,7aS)-4-[[(2S,4E,6E,8R,9S,10E,12S,14E,16E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-ethyl-5,7,11-trimethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate

C55H96O12Si3 — CID 138976451

About [(3aS,4R,7S,7aS)-4-[[(2S,4E,6E,8R,9S,10E,12S,14E,16E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-ethyl-5,7,11-trimethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate

[(3aS,4R,7S,7aS)-4-[[(2S,4E,6E,8R,9S,10E,12S,14E,16E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-ethyl-5,7,11-trimethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate (PubChem CID 138976451) has the molecular formula C55H96O12Si3 and a molecular weight of 1033.62 g/mol. Its IUPAC name is [(3aS,4R,7S,7aS)-4-[[(2S,4E,6E,8R,9S,10E,12S,14E,16E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-ethyl-5,7,11-trimethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(3aS,4R,7S,7aS)-4-[[(2S,4E,6E,8R,9S,10E,12S,14E,16E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-ethyl-5,7,11-trimethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate
• PubChem CID: 138976451
• Molecular Formula: C55H96O12Si3
• Molecular Weight: 1033.62 g/mol
• Exact Mass: 1032.62
• IUPAC Name: [(3aS,4R,7S,7aS)-4-[[(2S,4E,6E,8R,9S,10E,12S,14E,16E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-ethyl-5,7,11-trimethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate
• SMILES: CC[C@H]1/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)C/C=C/C=C(\CO[Si](C)(C)C(C)(C)C)C(=O)O[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C/C=C(C)/C=C(\C)[C@@H]1O[C@@H]1OC(C)(C)[C@@H](OC(=O)C(C)C)[C@@H]2OC(=O)O[C@H]12
• InChI: InChI=1S/C55H96O12Si3/c1-25-40-33-37(5)42(67-70(23,24)54(14,15)16)29-27-26-28-41(34-59-68(19,20)52(8,9)10)49(57)60-43(39(7)66-69(21,22)53(11,12)13)31-30-36(4)32-38(6)44(40)61-50-46-45(62-51(58)63-46)47(55(17,18)65-50)64-48(56)35(2)3/h26-28,30,32-33,35,39-40,42-47,50H,25,29,31,34H2,1-24H3/b27-26+,36-30+,37-33+,38-32+,41-28+/t39-,40+,42+,43+,44+,45-,46+,47+,50-/m1/s1
• InChIKey: UUNMKVAHYYZIOA-GYRXKWOCSA-N
• XLogP: 13.85
• TPSA: 134.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.62
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,7S,7aS)-4-[[(2S,4E,6E,8R,9S,10E,12S,14E,16E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-ethyl-5,7,11-trimethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate?

The IUPAC name of [(3aS,4R,7S,7aS)-4-[[(2S,4E,6E,8R,9S,10E,12S,14E,16E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-ethyl-5,7,11-trimethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate (CID 138976451) is [(3aS,4R,7S,7aS)-4-[[(2S,4E,6E,8R,9S,10E,12S,14E,16E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-ethyl-5,7,11-trimethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate.

What is the SMILES notation for [(3aS,4R,7S,7aS)-4-[[(2S,4E,6E,8R,9S,10E,12S,14E,16E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-ethyl-5,7,11-trimethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate?

The canonical SMILES for [(3aS,4R,7S,7aS)-4-[[(2S,4E,6E,8R,9S,10E,12S,14E,16E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-ethyl-5,7,11-trimethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate is CC[C@H]1/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)C/C=C/C=C(\CO[Si](C)(C)C(C)(C)C)C(=O)O[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C/C=C(C)/C=C(\C)[C@@H]1O[C@@H]1OC(C)(C)[C@@H](OC(=O)C(C)C)[C@@H]2OC(=O)O[C@H]12.

What is the InChIKey of [(3aS,4R,7S,7aS)-4-[[(2S,4E,6E,8R,9S,10E,12S,14E,16E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-ethyl-5,7,11-trimethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate?

The InChIKey is UUNMKVAHYYZIOA-GYRXKWOCSA-N. The full InChI is InChI=1S/C55H96O12Si3/c1-25-40-33-37(5)42(67-70(23,24)54(14,15)16)29-27-26-28-41(34-59-68(19,20)52(8,9)10)49(57)60-43(39(7)66-69(21,22)53(11,12)13)31-30-36(4)32-38(6)44(40)61-50-46-45(62-51(58)63-46)47(55(17,18)65-50)64-48(56)35(2)3/h26-28,30,32-33,35,39-40,42-47,50H,25,29,31,34H2,1-24H3/b27-26+,36-30+,37-33+,38-32+,41-28+/t39-,40+,42+,43+,44+,45-,46+,47+,50-/m1/s1.

What are the key properties of [(3aS,4R,7S,7aS)-4-[[(2S,4E,6E,8R,9S,10E,12S,14E,16E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-ethyl-5,7,11-trimethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate?

[(3aS,4R,7S,7aS)-4-[[(2S,4E,6E,8R,9S,10E,12S,14E,16E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-ethyl-5,7,11-trimethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate has a molecular weight of 1033.62 g/mol, XLogP of 13.85, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,7S,7aS)-4-[[(2S,4E,6E,8R,9S,10E,12S,14E,16E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-ethyl-5,7,11-trimethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate is sourced from PubChem (CID 138976451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).