1-[(1S,2S,6R,7S,9S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]-3-[(2S,3R,4R,5R)-2-[[(4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxolan-3-yl]propan-2-one

C₅₇H₈₄O₁₀Si — CID 149372521

About 1-[(1S,2S,6R,7S,9S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]-3-[(2S,3R,4R,5R)-2-[[(4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxolan-3-yl]propan-2-one

1-[(1S,2S,6R,7S,9S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]-3-[(2S,3R,4R,5R)-2-[[(4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxolan-3-yl]propan-2-one (PubChem CID 149372521) has the molecular formula C₅₇H₈₄O₁₀Si and a molecular weight of 957.37 g/mol. Its IUPAC name is 1-[(1S,2S,6R,7S,9S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]-3-[(2S,3R,4R,5R)-2-[[(4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxolan-3-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[(1S,2S,6R,7S,9S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]-3-[(2S,3R,4R,5R)-2-[[(4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxolan-3-yl]propan-2-one
• PubChem CID: 149372521
• Molecular Formula: C₅₇H₈₄O₁₀Si
• Molecular Weight: 957.37 g/mol
• Exact Mass: 956.58
• IUPAC Name: 1-[(1S,2S,6R,7S,9S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]-3-[(2S,3R,4R,5R)-2-[[(4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxolan-3-yl]propan-2-one
• SMILES: C=C1C(C[C@@H]2O[C@H](C[C@H]3COC(C)(C)O3)[C@H](C)[C@H]2CC(=O)CC2CC[C@@H]3O[C@@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@H]4OC5(CCCCC5)O[C@H]4[C@H]3O2)O[C@@H](CCCC)C[C@H]1C
• InChI: InChI=1S/C57H84O10Si/c1-10-11-21-41-30-37(2)38(3)49(61-41)34-50-46(39(4)48(64-50)33-43-35-59-56(8,9)65-43)32-40(58)31-42-26-27-47-52(62-42)54-53(66-57(67-54)28-19-14-20-29-57)51(63-47)36-60-68(55(5,6)7,44-22-15-12-16-23-44)45-24-17-13-18-25-45/h12-13,15-18,22-25,37,39,41-43,46-54H,3,10-11,14,19-21,26-36H2,1-2,4-9H3/t37-,39-,41+,42?,43+,46-,47+,48-,49?,50+,51+,52+,53-,54+/m1/s1
• InChIKey: YKBWQAYBIIGYBL-HWQTVAGESA-N
• XLogP: 10.16
• TPSA: 100.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.37
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,6R,7S,9S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]-3-[(2S,3R,4R,5R)-2-[[(4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxolan-3-yl]propan-2-one?

The IUPAC name of 1-[(1S,2S,6R,7S,9S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]-3-[(2S,3R,4R,5R)-2-[[(4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxolan-3-yl]propan-2-one (CID 149372521) is 1-[(1S,2S,6R,7S,9S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]-3-[(2S,3R,4R,5R)-2-[[(4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxolan-3-yl]propan-2-one.

What is the SMILES notation for 1-[(1S,2S,6R,7S,9S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]-3-[(2S,3R,4R,5R)-2-[[(4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxolan-3-yl]propan-2-one?

The canonical SMILES for 1-[(1S,2S,6R,7S,9S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]-3-[(2S,3R,4R,5R)-2-[[(4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxolan-3-yl]propan-2-one is C=C1C(C[C@@H]2O[C@H](C[C@H]3COC(C)(C)O3)[C@H](C)[C@H]2CC(=O)CC2CC[C@@H]3O[C@@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@H]4OC5(CCCCC5)O[C@H]4[C@H]3O2)O[C@@H](CCCC)C[C@H]1C.

What is the InChIKey of 1-[(1S,2S,6R,7S,9S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]-3-[(2S,3R,4R,5R)-2-[[(4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxolan-3-yl]propan-2-one?

The InChIKey is YKBWQAYBIIGYBL-HWQTVAGESA-N. The full InChI is InChI=1S/C57H84O10Si/c1-10-11-21-41-30-37(2)38(3)49(61-41)34-50-46(39(4)48(64-50)33-43-35-59-56(8,9)65-43)32-40(58)31-42-26-27-47-52(62-42)54-53(66-57(67-54)28-19-14-20-29-57)51(63-47)36-60-68(55(5,6)7,44-22-15-12-16-23-44)45-24-17-13-18-25-45/h12-13,15-18,22-25,37,39,41-43,46-54H,3,10-11,14,19-21,26-36H2,1-2,4-9H3/t37-,39-,41+,42?,43+,46-,47+,48-,49?,50+,51+,52+,53-,54+/m1/s1.

What are the key properties of 1-[(1S,2S,6R,7S,9S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]-3-[(2S,3R,4R,5R)-2-[[(4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxolan-3-yl]propan-2-one?

1-[(1S,2S,6R,7S,9S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]-3-[(2S,3R,4R,5R)-2-[[(4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxolan-3-yl]propan-2-one has a molecular weight of 957.37 g/mol, XLogP of 10.16, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2S,6R,7S,9S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]-3-[(2S,3R,4R,5R)-2-[[(4R,6S)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxolan-3-yl]propan-2-one is sourced from PubChem (CID 149372521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 149372521 — identifiers, structure, computed properties (public domain)

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