[(1S,6R,7S,8R,9S)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-9-[(1R,2R)-2-(methoxymethoxy)-5-methylidenecyclopentyl]-4,4-dimethyl-10-oxo-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate

C47H60O8Si — CID 56930877

IUPAC[(1S,6R,7S,8R,9S)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-9-[(1R,2R)-2-(methoxymethoxy)-5-methylidenecyclopentyl]-4,4-dimethyl-10-oxo-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate
SMILESC=C1CC[C@@H](OCOC)[C@@H]1[C@@H]1C(=O)[C@]23CC[C@@]1(COC(=O)c1ccccc1)[C@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]2OC(C)(C)OC3
InChIInChI=1S/C47H60O8Si/c1-33-25-26-38(52-32-50-7)39(33)40-41(48)47-28-27-46(40,30-51-43(49)34-18-11-8-12-19-34)37(42(47)55-45(5,6)53-31-47)24-17-29-54-56(44(2,3)4,35-20-13-9-14-21-35)36-22-15-10-16-23-36/h8-16,18-23,37-40,42H,1,17,24-32H2,2-7H3/t37-,38-,39-,40-,42-,46-,47-/m1/s1
InChIKeyXVVCZVSOPAPEQH-OHGADDMTSA-N
MW781.08 g/mol
LogP7.89
Rot. Bonds14

About [(1S,6R,7S,8R,9S)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-9-[(1R,2R)-2-(methoxymethoxy)-5-methylidenecyclopentyl]-4,4-dimethyl-10-oxo-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate

[(1S,6R,7S,8R,9S)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-9-[(1R,2R)-2-(methoxymethoxy)-5-methylidenecyclopentyl]-4,4-dimethyl-10-oxo-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate (PubChem CID 56930877) has the molecular formula C47H60O8Si and a molecular weight of 781.08 g/mol. Its IUPAC name is [(1S,6R,7S,8R,9S)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-9-[(1R,2R)-2-(methoxymethoxy)-5-methylidenecyclopentyl]-4,4-dimethyl-10-oxo-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate.

Molecular Properties

Compound Name[(1S,6R,7S,8R,9S)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-9-[(1R,2R)-2-(methoxymethoxy)-5-methylidenecyclopentyl]-4,4-dimethyl-10-oxo-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate
PubChem CID56930877
Molecular FormulaC47H60O8Si
Molecular Weight781.08 g/mol
Exact Mass780.41
IUPAC Name[(1S,6R,7S,8R,9S)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-9-[(1R,2R)-2-(methoxymethoxy)-5-methylidenecyclopentyl]-4,4-dimethyl-10-oxo-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate
SMILESC=C1CC[C@@H](OCOC)[C@@H]1[C@@H]1C(=O)[C@]23CC[C@@]1(COC(=O)c1ccccc1)[C@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]2OC(C)(C)OC3
InChIInChI=1S/C47H60O8Si/c1-33-25-26-38(52-32-50-7)39(33)40-41(48)47-28-27-46(40,30-51-43(49)34-18-11-8-12-19-34)37(42(47)55-45(5,6)53-31-47)24-17-29-54-56(44(2,3)4,35-20-13-9-14-21-35)36-22-15-10-16-23-36/h8-16,18-23,37-40,42H,1,17,24-32H2,2-7H3/t37-,38-,39-,40-,42-,46-,47-/m1/s1
InChIKeyXVVCZVSOPAPEQH-OHGADDMTSA-N
XLogP7.89
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.08
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze [(1S,6R,7S,8R,9S)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-9-[(1R,2R)-2-(methoxymethoxy)-5-methylidenecyclopentyl]-4,4-dimethyl-10-oxo-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,6R,7S,8R,9S)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-9-[(1R,2R)-2-(methoxymethoxy)-5-methylidenecyclopentyl]-4,4-dimethyl-10-oxo-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate?
The IUPAC name of [(1S,6R,7S,8R,9S)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-9-[(1R,2R)-2-(methoxymethoxy)-5-methylidenecyclopentyl]-4,4-dimethyl-10-oxo-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate (CID 56930877) is [(1S,6R,7S,8R,9S)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-9-[(1R,2R)-2-(methoxymethoxy)-5-methylidenecyclopentyl]-4,4-dimethyl-10-oxo-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate.
What is the SMILES notation for [(1S,6R,7S,8R,9S)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-9-[(1R,2R)-2-(methoxymethoxy)-5-methylidenecyclopentyl]-4,4-dimethyl-10-oxo-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate?
The canonical SMILES for [(1S,6R,7S,8R,9S)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-9-[(1R,2R)-2-(methoxymethoxy)-5-methylidenecyclopentyl]-4,4-dimethyl-10-oxo-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate is C=C1CC[C@@H](OCOC)[C@@H]1[C@@H]1C(=O)[C@]23CC[C@@]1(COC(=O)c1ccccc1)[C@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]2OC(C)(C)OC3.
What is the InChIKey of [(1S,6R,7S,8R,9S)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-9-[(1R,2R)-2-(methoxymethoxy)-5-methylidenecyclopentyl]-4,4-dimethyl-10-oxo-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate?
The InChIKey is XVVCZVSOPAPEQH-OHGADDMTSA-N. The full InChI is InChI=1S/C47H60O8Si/c1-33-25-26-38(52-32-50-7)39(33)40-41(48)47-28-27-46(40,30-51-43(49)34-18-11-8-12-19-34)37(42(47)55-45(5,6)53-31-47)24-17-29-54-56(44(2,3)4,35-20-13-9-14-21-35)36-22-15-10-16-23-36/h8-16,18-23,37-40,42H,1,17,24-32H2,2-7H3/t37-,38-,39-,40-,42-,46-,47-/m1/s1.
What are the key properties of [(1S,6R,7S,8R,9S)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-9-[(1R,2R)-2-(methoxymethoxy)-5-methylidenecyclopentyl]-4,4-dimethyl-10-oxo-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate?
[(1S,6R,7S,8R,9S)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-9-[(1R,2R)-2-(methoxymethoxy)-5-methylidenecyclopentyl]-4,4-dimethyl-10-oxo-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate has a molecular weight of 781.08 g/mol, XLogP of 7.89, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,7S,8R,9S)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-9-[(1R,2R)-2-(methoxymethoxy)-5-methylidenecyclopentyl]-4,4-dimethyl-10-oxo-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate is sourced from PubChem (CID 56930877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).