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

C50H64O8Si — CID 56931015

IUPAC[(1S,6R,7S,8R,9R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-9-[(1S,2R)-2-(methoxymethoxy)-5-methylidenecyclopentyl]-4,4-dimethyl-10-oxo-9-prop-2-enyl-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate
SMILESC=CC[C@]1([C@@H]2C(=C)CC[C@H]2OCOC)C(=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/C50H64O8Si/c1-9-29-50(42-36(2)27-28-41(42)55-35-53-8)45(52)48-30-31-49(50,34-54-44(51)37-20-13-10-14-21-37)40(43(48)58-47(6,7)56-33-48)26-19-32-57-59(46(3,4)5,38-22-15-11-16-23-38)39-24-17-12-18-25-39/h9-18,20-25,40-43H,1-2,19,26-35H2,3-8H3/t40-,41-,42-,43-,48+,49-,50+/m1/s1
InChIKeyDNUPPMLYGOEMTP-ZQWVHHOBSA-N
MW821.14 g/mol
LogP8.84
Rot. Bonds16

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

[(1S,6R,7S,8R,9R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-9-[(1S,2R)-2-(methoxymethoxy)-5-methylidenecyclopentyl]-4,4-dimethyl-10-oxo-9-prop-2-enyl-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate (PubChem CID 56931015) has the molecular formula C50H64O8Si and a molecular weight of 821.14 g/mol. Its IUPAC name is [(1S,6R,7S,8R,9R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-9-[(1S,2R)-2-(methoxymethoxy)-5-methylidenecyclopentyl]-4,4-dimethyl-10-oxo-9-prop-2-enyl-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate.

Molecular Properties

Compound Name[(1S,6R,7S,8R,9R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-9-[(1S,2R)-2-(methoxymethoxy)-5-methylidenecyclopentyl]-4,4-dimethyl-10-oxo-9-prop-2-enyl-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate
PubChem CID56931015
Molecular FormulaC50H64O8Si
Molecular Weight821.14 g/mol
Exact Mass820.44
IUPAC Name[(1S,6R,7S,8R,9R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-9-[(1S,2R)-2-(methoxymethoxy)-5-methylidenecyclopentyl]-4,4-dimethyl-10-oxo-9-prop-2-enyl-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate
SMILESC=CC[C@]1([C@@H]2C(=C)CC[C@H]2OCOC)C(=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/C50H64O8Si/c1-9-29-50(42-36(2)27-28-41(42)55-35-53-8)45(52)48-30-31-49(50,34-54-44(51)37-20-13-10-14-21-37)40(43(48)58-47(6,7)56-33-48)26-19-32-57-59(46(3,4)5,38-22-15-11-16-23-38)39-24-17-12-18-25-39/h9-18,20-25,40-43H,1-2,19,26-35H2,3-8H3/t40-,41-,42-,43-,48+,49-,50+/m1/s1
InChIKeyDNUPPMLYGOEMTP-ZQWVHHOBSA-N
XLogP8.84
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.14
LogP ≤ 58.84
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,9R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-9-[(1S,2R)-2-(methoxymethoxy)-5-methylidenecyclopentyl]-4,4-dimethyl-10-oxo-9-prop-2-enyl-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,9R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-9-[(1S,2R)-2-(methoxymethoxy)-5-methylidenecyclopentyl]-4,4-dimethyl-10-oxo-9-prop-2-enyl-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate?
The IUPAC name of [(1S,6R,7S,8R,9R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-9-[(1S,2R)-2-(methoxymethoxy)-5-methylidenecyclopentyl]-4,4-dimethyl-10-oxo-9-prop-2-enyl-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate (CID 56931015) is [(1S,6R,7S,8R,9R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-9-[(1S,2R)-2-(methoxymethoxy)-5-methylidenecyclopentyl]-4,4-dimethyl-10-oxo-9-prop-2-enyl-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate.
What is the SMILES notation for [(1S,6R,7S,8R,9R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-9-[(1S,2R)-2-(methoxymethoxy)-5-methylidenecyclopentyl]-4,4-dimethyl-10-oxo-9-prop-2-enyl-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate?
The canonical SMILES for [(1S,6R,7S,8R,9R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-9-[(1S,2R)-2-(methoxymethoxy)-5-methylidenecyclopentyl]-4,4-dimethyl-10-oxo-9-prop-2-enyl-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate is C=CC[C@]1([C@@H]2C(=C)CC[C@H]2OCOC)C(=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,9R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-9-[(1S,2R)-2-(methoxymethoxy)-5-methylidenecyclopentyl]-4,4-dimethyl-10-oxo-9-prop-2-enyl-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate?
The InChIKey is DNUPPMLYGOEMTP-ZQWVHHOBSA-N. The full InChI is InChI=1S/C50H64O8Si/c1-9-29-50(42-36(2)27-28-41(42)55-35-53-8)45(52)48-30-31-49(50,34-54-44(51)37-20-13-10-14-21-37)40(43(48)58-47(6,7)56-33-48)26-19-32-57-59(46(3,4)5,38-22-15-11-16-23-38)39-24-17-12-18-25-39/h9-18,20-25,40-43H,1-2,19,26-35H2,3-8H3/t40-,41-,42-,43-,48+,49-,50+/m1/s1.
What are the key properties of [(1S,6R,7S,8R,9R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-9-[(1S,2R)-2-(methoxymethoxy)-5-methylidenecyclopentyl]-4,4-dimethyl-10-oxo-9-prop-2-enyl-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate?
[(1S,6R,7S,8R,9R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-9-[(1S,2R)-2-(methoxymethoxy)-5-methylidenecyclopentyl]-4,4-dimethyl-10-oxo-9-prop-2-enyl-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate has a molecular weight of 821.14 g/mol, XLogP of 8.84, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,7S,8R,9R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-9-[(1S,2R)-2-(methoxymethoxy)-5-methylidenecyclopentyl]-4,4-dimethyl-10-oxo-9-prop-2-enyl-3,5-dioxatricyclo[6.2.2.01,6]dodecan-8-yl]methyl benzoate is sourced from PubChem (CID 56931015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).