(1'R,2'R,5'S,7'S,9'S,12'R,13'R,15'S)-5'-[(Z,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-2-en-2-yl]-12'-hydroxy-7',13'-dimethoxy-9'-(methoxymethoxy)-10',10',17',17'-tetramethyl-2'-(2-trimethylsilylethoxymethoxy)spiro[1,3-dithiane-2,11'-4,16,18-trioxabicyclo[13.3.1]nonadecane]-3'-one

C56H92O12S2Si2 — CID 25169621

IUPAC(1'R,2'R,5'S,7'S,9'S,12'R,13'R,15'S)-5'-[(Z,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-2-en-2-yl]-12'-hydroxy-7',13'-dimethoxy-9'-(methoxymethoxy)-10',10',17',17'-tetramethyl-2'-(2-trimethylsilylethoxymethoxy)spiro[1,3-dithiane-2,11'-4,16,18-trioxabicyclo[13.3.1]nonadecane]-3'-one
SMILESCC[C@H](/C=C(/C)[C@@H]1C[C@@H](OC)C[C@H](OCOC)C(C)(C)C2(SCCCS2)[C@H](O)[C@H](OC)C[C@H]2C[C@@H](OC(C)(C)O2)[C@@H](OCOCC[Si](C)(C)C)C(=O)O1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C56H92O12S2Si2/c1-16-41(37-65-72(53(3,4)5,44-24-19-17-20-25-44)45-26-21-18-22-27-45)32-40(2)46-33-42(60-11)36-49(63-38-59-10)54(6,7)56(69-29-23-30-70-56)51(57)48(61-12)35-43-34-47(68-55(8,9)67-43)50(52(58)66-46)64-39-62-28-31-71(13,14)15/h17-22,24-27,32,41-43,46-51,57H,16,23,28-31,33-39H2,1-15H3/b40-32-/t41-,42-,43-,46+,47-,48-,49+,50-,51-/m1/s1
InChIKeyQRHQGSBAMBRSJD-NMIORIJTSA-N
MW1077.65 g/mol
LogP10.21
Rot. Bonds19

About (1'R,2'R,5'S,7'S,9'S,12'R,13'R,15'S)-5'-[(Z,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-2-en-2-yl]-12'-hydroxy-7',13'-dimethoxy-9'-(methoxymethoxy)-10',10',17',17'-tetramethyl-2'-(2-trimethylsilylethoxymethoxy)spiro[1,3-dithiane-2,11'-4,16,18-trioxabicyclo[13.3.1]nonadecane]-3'-one

(1'R,2'R,5'S,7'S,9'S,12'R,13'R,15'S)-5'-[(Z,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-2-en-2-yl]-12'-hydroxy-7',13'-dimethoxy-9'-(methoxymethoxy)-10',10',17',17'-tetramethyl-2'-(2-trimethylsilylethoxymethoxy)spiro[1,3-dithiane-2,11'-4,16,18-trioxabicyclo[13.3.1]nonadecane]-3'-one (PubChem CID 25169621) has the molecular formula C56H92O12S2Si2 and a molecular weight of 1077.65 g/mol. Its IUPAC name is (1'R,2'R,5'S,7'S,9'S,12'R,13'R,15'S)-5'-[(Z,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-2-en-2-yl]-12'-hydroxy-7',13'-dimethoxy-9'-(methoxymethoxy)-10',10',17',17'-tetramethyl-2'-(2-trimethylsilylethoxymethoxy)spiro[1,3-dithiane-2,11'-4,16,18-trioxabicyclo[13.3.1]nonadecane]-3'-one.

Molecular Properties

Compound Name(1'R,2'R,5'S,7'S,9'S,12'R,13'R,15'S)-5'-[(Z,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-2-en-2-yl]-12'-hydroxy-7',13'-dimethoxy-9'-(methoxymethoxy)-10',10',17',17'-tetramethyl-2'-(2-trimethylsilylethoxymethoxy)spiro[1,3-dithiane-2,11'-4,16,18-trioxabicyclo[13.3.1]nonadecane]-3'-one
PubChem CID25169621
Molecular FormulaC56H92O12S2Si2
Molecular Weight1077.65 g/mol
Exact Mass1076.56
IUPAC Name(1'R,2'R,5'S,7'S,9'S,12'R,13'R,15'S)-5'-[(Z,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-2-en-2-yl]-12'-hydroxy-7',13'-dimethoxy-9'-(methoxymethoxy)-10',10',17',17'-tetramethyl-2'-(2-trimethylsilylethoxymethoxy)spiro[1,3-dithiane-2,11'-4,16,18-trioxabicyclo[13.3.1]nonadecane]-3'-one
SMILESCC[C@H](/C=C(/C)[C@@H]1C[C@@H](OC)C[C@H](OCOC)C(C)(C)C2(SCCCS2)[C@H](O)[C@H](OC)C[C@H]2C[C@@H](OC(C)(C)O2)[C@@H](OCOCC[Si](C)(C)C)C(=O)O1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C56H92O12S2Si2/c1-16-41(37-65-72(53(3,4)5,44-24-19-17-20-25-44)45-26-21-18-22-27-45)32-40(2)46-33-42(60-11)36-49(63-38-59-10)54(6,7)56(69-29-23-30-70-56)51(57)48(61-12)35-43-34-47(68-55(8,9)67-43)50(52(58)66-46)64-39-62-28-31-71(13,14)15/h17-22,24-27,32,41-43,46-51,57H,16,23,28-31,33-39H2,1-15H3/b40-32-/t41-,42-,43-,46+,47-,48-,49+,50-,51-/m1/s1
InChIKeyQRHQGSBAMBRSJD-NMIORIJTSA-N
XLogP10.21
TPSA129.60 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.65
LogP ≤ 510.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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 (1'R,2'R,5'S,7'S,9'S,12'R,13'R,15'S)-5'-[(Z,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-2-en-2-yl]-12'-hydroxy-7',13'-dimethoxy-9'-(methoxymethoxy)-10',10',17',17'-tetramethyl-2'-(2-trimethylsilylethoxymethoxy)spiro[1,3-dithiane-2,11'-4,16,18-trioxabicyclo[13.3.1]nonadecane]-3'-one with MolForge

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Related Compounds

(3S,4R,6S,8R,9R,12S,14S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-16-[(Z,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-6-[tert-butyl(diphenyl)silyl]oxy-4,8,14-trimethoxy-3,12-bis(methoxymethoxy)-11,11-dimethyl-oxacyclohexadecane-2,10-dione
CID 46944349
1-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(methoxymethoxy)-7-(phenylmethoxymethoxy)-2-oxabicyclo[2.2.1]heptan-3-ol
CID 59483090
(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5S)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 23242980
(4R,4aR,7R,7aS)-7a-[(E)-[tert-butyl(diphenyl)silyl]oxyiminomethyl]-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4a-hydroxy-2,2-dimethyl-4-(2-trimethylsilylethoxymethoxymethyl)-4,7-dihydrofuro[3,4-d][1,3]dioxin-5-one
CID 10772038
(1S,3S,7R,9S,12E,15R)-9-[(Z,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-1-enyl]-2,2,5,5-tetramethyl-4,6,10,19-tetraoxatricyclo[13.3.1.13,7]icos-12-en-11-one
CID 71726207
(4S,5R)-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(methoxymethoxy)ethyl]-4-(methoxymethoxy)oxolan-2-ol
CID 11071012
(2R,3R)-3-[2-[(2R)-2,3-bis[[tert-butyl(diphenyl)silyl]oxy]propyl]-1,3-dithian-2-yl]-1-trityloxybutan-2-ol
CID 15441858
(6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-one
CID 134831815
(4R,5Z,7R)-2-bromo-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylnona-1,5-dien-4-ol
CID 135028667
(3aR,5R,6S,6aR)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 102214663
tert-butyl-[(E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)-3-methylbut-2-enoxy]-diphenylsilane
CID 11317720
2-[(3aS,4S,6S,6aR)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-4-(methoxymethoxy)-3-oxo-1,2,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-6-yl]acetaldehyde
CID 24767240

Frequently Asked Questions

What is the IUPAC name of (1'R,2'R,5'S,7'S,9'S,12'R,13'R,15'S)-5'-[(Z,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-2-en-2-yl]-12'-hydroxy-7',13'-dimethoxy-9'-(methoxymethoxy)-10',10',17',17'-tetramethyl-2'-(2-trimethylsilylethoxymethoxy)spiro[1,3-dithiane-2,11'-4,16,18-trioxabicyclo[13.3.1]nonadecane]-3'-one?
The IUPAC name of (1'R,2'R,5'S,7'S,9'S,12'R,13'R,15'S)-5'-[(Z,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-2-en-2-yl]-12'-hydroxy-7',13'-dimethoxy-9'-(methoxymethoxy)-10',10',17',17'-tetramethyl-2'-(2-trimethylsilylethoxymethoxy)spiro[1,3-dithiane-2,11'-4,16,18-trioxabicyclo[13.3.1]nonadecane]-3'-one (CID 25169621) is (1'R,2'R,5'S,7'S,9'S,12'R,13'R,15'S)-5'-[(Z,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-2-en-2-yl]-12'-hydroxy-7',13'-dimethoxy-9'-(methoxymethoxy)-10',10',17',17'-tetramethyl-2'-(2-trimethylsilylethoxymethoxy)spiro[1,3-dithiane-2,11'-4,16,18-trioxabicyclo[13.3.1]nonadecane]-3'-one.
What is the SMILES notation for (1'R,2'R,5'S,7'S,9'S,12'R,13'R,15'S)-5'-[(Z,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-2-en-2-yl]-12'-hydroxy-7',13'-dimethoxy-9'-(methoxymethoxy)-10',10',17',17'-tetramethyl-2'-(2-trimethylsilylethoxymethoxy)spiro[1,3-dithiane-2,11'-4,16,18-trioxabicyclo[13.3.1]nonadecane]-3'-one?
The canonical SMILES for (1'R,2'R,5'S,7'S,9'S,12'R,13'R,15'S)-5'-[(Z,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-2-en-2-yl]-12'-hydroxy-7',13'-dimethoxy-9'-(methoxymethoxy)-10',10',17',17'-tetramethyl-2'-(2-trimethylsilylethoxymethoxy)spiro[1,3-dithiane-2,11'-4,16,18-trioxabicyclo[13.3.1]nonadecane]-3'-one is CC[C@H](/C=C(/C)[C@@H]1C[C@@H](OC)C[C@H](OCOC)C(C)(C)C2(SCCCS2)[C@H](O)[C@H](OC)C[C@H]2C[C@@H](OC(C)(C)O2)[C@@H](OCOCC[Si](C)(C)C)C(=O)O1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (1'R,2'R,5'S,7'S,9'S,12'R,13'R,15'S)-5'-[(Z,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-2-en-2-yl]-12'-hydroxy-7',13'-dimethoxy-9'-(methoxymethoxy)-10',10',17',17'-tetramethyl-2'-(2-trimethylsilylethoxymethoxy)spiro[1,3-dithiane-2,11'-4,16,18-trioxabicyclo[13.3.1]nonadecane]-3'-one?
The InChIKey is QRHQGSBAMBRSJD-NMIORIJTSA-N. The full InChI is InChI=1S/C56H92O12S2Si2/c1-16-41(37-65-72(53(3,4)5,44-24-19-17-20-25-44)45-26-21-18-22-27-45)32-40(2)46-33-42(60-11)36-49(63-38-59-10)54(6,7)56(69-29-23-30-70-56)51(57)48(61-12)35-43-34-47(68-55(8,9)67-43)50(52(58)66-46)64-39-62-28-31-71(13,14)15/h17-22,24-27,32,41-43,46-51,57H,16,23,28-31,33-39H2,1-15H3/b40-32-/t41-,42-,43-,46+,47-,48-,49+,50-,51-/m1/s1.
What are the key properties of (1'R,2'R,5'S,7'S,9'S,12'R,13'R,15'S)-5'-[(Z,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-2-en-2-yl]-12'-hydroxy-7',13'-dimethoxy-9'-(methoxymethoxy)-10',10',17',17'-tetramethyl-2'-(2-trimethylsilylethoxymethoxy)spiro[1,3-dithiane-2,11'-4,16,18-trioxabicyclo[13.3.1]nonadecane]-3'-one?
(1'R,2'R,5'S,7'S,9'S,12'R,13'R,15'S)-5'-[(Z,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-2-en-2-yl]-12'-hydroxy-7',13'-dimethoxy-9'-(methoxymethoxy)-10',10',17',17'-tetramethyl-2'-(2-trimethylsilylethoxymethoxy)spiro[1,3-dithiane-2,11'-4,16,18-trioxabicyclo[13.3.1]nonadecane]-3'-one has a molecular weight of 1077.65 g/mol, XLogP of 10.21, 19 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2'R,5'S,7'S,9'S,12'R,13'R,15'S)-5'-[(Z,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-2-en-2-yl]-12'-hydroxy-7',13'-dimethoxy-9'-(methoxymethoxy)-10',10',17',17'-tetramethyl-2'-(2-trimethylsilylethoxymethoxy)spiro[1,3-dithiane-2,11'-4,16,18-trioxabicyclo[13.3.1]nonadecane]-3'-one is sourced from PubChem (CID 25169621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).