(2R,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxy-4,6-dimethyloct-7-enyl]-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-ol

C46H94O10Si3 — CID 10581541

About (2R,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxy-4,6-dimethyloct-7-enyl]-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-ol

(2R,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxy-4,6-dimethyloct-7-enyl]-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-ol (PubChem CID 10581541) has the molecular formula C46H94O10Si3 and a molecular weight of 891.51 g/mol. Its IUPAC name is (2R,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxy-4,6-dimethyloct-7-enyl]-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-ol.

Molecular Properties

• Compound Name: (2R,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxy-4,6-dimethyloct-7-enyl]-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-ol
• PubChem CID: 10581541
• Molecular Formula: C46H94O10Si3
• Molecular Weight: 891.51 g/mol
• Exact Mass: 890.62
• IUPAC Name: (2R,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxy-4,6-dimethyloct-7-enyl]-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-ol
• SMILES: C=C[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](C[C@H](OC)[C@H]1O[C@]2(C[C@@H](O)[C@H](C)[C@H](CCO[Si](C)(C)C(C)(C)C)O2)C(C)(C)[C@H]1OCOCCOC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C46H94O10Si3/c1-24-32(2)39(56-59(22,23)44(11,12)13)34(4)37(55-58(20,21)43(8,9)10)29-38(49-17)40-41(51-31-50-28-27-48-16)45(14,15)46(54-40)30-35(47)33(3)36(53-46)25-26-52-57(18,19)42(5,6)7/h24,32-41,47H,1,25-31H2,2-23H3/t32-,33+,34+,35-,36+,37+,38+,39-,40-,41+,46-/m1/s1
• InChIKey: IBLJPOSZWRNKKK-STRJLPAWSA-N
• XLogP: 10.96
• TPSA: 103.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.51
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxy-4,6-dimethyloct-7-enyl]-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-ol?

The IUPAC name of (2R,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxy-4,6-dimethyloct-7-enyl]-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-ol (CID 10581541) is (2R,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxy-4,6-dimethyloct-7-enyl]-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-ol.

What is the SMILES notation for (2R,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxy-4,6-dimethyloct-7-enyl]-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-ol?

The canonical SMILES for (2R,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxy-4,6-dimethyloct-7-enyl]-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-ol is C=C[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](C[C@H](OC)[C@H]1O[C@]2(C[C@@H](O)[C@H](C)[C@H](CCO[Si](C)(C)C(C)(C)C)O2)C(C)(C)[C@H]1OCOCCOC)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (2R,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxy-4,6-dimethyloct-7-enyl]-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-ol?

The InChIKey is IBLJPOSZWRNKKK-STRJLPAWSA-N. The full InChI is InChI=1S/C46H94O10Si3/c1-24-32(2)39(56-59(22,23)44(11,12)13)34(4)37(55-58(20,21)43(8,9)10)29-38(49-17)40-41(51-31-50-28-27-48-16)45(14,15)46(54-40)30-35(47)33(3)36(53-46)25-26-52-57(18,19)42(5,6)7/h24,32-41,47H,1,25-31H2,2-23H3/t32-,33+,34+,35-,36+,37+,38+,39-,40-,41+,46-/m1/s1.

What are the key properties of (2R,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxy-4,6-dimethyloct-7-enyl]-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-ol?

(2R,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxy-4,6-dimethyloct-7-enyl]-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-ol has a molecular weight of 891.51 g/mol, XLogP of 10.96, 22 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxy-4,6-dimethyloct-7-enyl]-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-ol is sourced from PubChem (CID 10581541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).