(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

C59H102O13Si3 — CID 46944349

IUPAC(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
SMILESCC[C@H](/C=C(/C)[C@@H]1C[C@@H](OC)C[C@H](OCOC)C(C)(C)C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC)C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H](OC)[C@H](OCOC)C(=O)O1)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C59H102O13Si3/c1-23-43(39-69-73(19,20)56(3,4)5)34-42(2)48-35-44(64-16)38-51(67-40-62-14)59(12,13)54(60)52(72-74(21,22)57(6,7)8)49(65-17)36-45(37-50(66-18)53(55(61)70-48)68-41-63-15)71-75(58(9,10)11,46-30-26-24-27-31-46)47-32-28-25-29-33-47/h24-34,43-45,48-53H,23,35-41H2,1-22H3/b42-34-/t43-,44-,45-,48+,49-,50-,51+,52-,53+/m1/s1
InChIKeyWTIWQZYMHPGERS-AYMCEFHYSA-N
MW1103.71 g/mol
LogP11.42
Rot. Bonds21

About (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

(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 (PubChem CID 46944349) has the molecular formula C59H102O13Si3 and a molecular weight of 1103.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46944349
Molecular FormulaC59H102O13Si3
Molecular Weight1103.71 g/mol
Exact Mass1102.66
IUPAC Name(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
SMILESCC[C@H](/C=C(/C)[C@@H]1C[C@@H](OC)C[C@H](OCOC)C(C)(C)C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC)C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H](OC)[C@H](OCOC)C(=O)O1)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C59H102O13Si3/c1-23-43(39-69-73(19,20)56(3,4)5)34-42(2)48-35-44(64-16)38-51(67-40-62-14)59(12,13)54(60)52(72-74(21,22)57(6,7)8)49(65-17)36-45(37-50(66-18)53(55(61)70-48)68-41-63-15)71-75(58(9,10)11,46-30-26-24-27-31-46)47-32-28-25-29-33-47/h24-34,43-45,48-53H,23,35-41H2,1-22H3/b42-34-/t43-,44-,45-,48+,49-,50-,51+,52-,53+/m1/s1
InChIKeyWTIWQZYMHPGERS-AYMCEFHYSA-N
XLogP11.42
TPSA135.67 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.71
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'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 (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(1R,3R,4S,7S,9S,11S,13R,14R,15R)-11,13,14,15-tetrahydroxy-3,9-dimethoxy-4-(methoxymethoxy)-12,12-dimethyl-7-[(Z,4R)-4-(phenylmethoxymethyl)hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadecan-5-one
CID 24808916
(3aR,5S,5aS,7S,8aS,8bS)-7-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-2,3a,4,5,5a,6,7,8,8a,8b-decahydro-1H-as-indacen-3-one
CID 117070550
1-[(1R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-6-bicyclo[3.1.0]hexanyl]ethanone
CID 129323384
methyl (2S)-2-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyacetate
CID 46899489
(3R,4S,7S,9S,11S)-7-[(Z)-4-ethylhex-2-en-2-yl]-11-hydroxy-3,4-bis(methoxymethoxy)-9,12,12-trimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one;methane;(3R,4S,7S,9S,11S)-3,9,11-trihydroxy-7-[(Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-4-(methoxymethoxy)-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one
CID 159935164
tert-butyl-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methyl-1-[(2R,4S,5S)-4-methyl-5-prop-2-enyloxolan-2-yl]pentan-2-yl]oxy-diphenylsilane
CID 11250839
(2S)-2-[tert-butyl(diphenyl)silyl]oxy-2-[(2R,4R,6R)-4,6-dimethoxyoxan-2-yl]acetaldehyde
CID 70677506
(6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-one
CID 134831815
(Z,2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-2,5-dimethylhex-4-en-3-ol
CID 11598732
(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxypropyl]oxolan-2-one
CID 11005929
tert-butyl-[(E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)-3-methylbut-2-enoxy]-diphenylsilane
CID 11317720

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](/C=C(/C)[C@@H]1C[C@@H](OC)C[C@H](OCOC)C(C)(C)C(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OC)C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H](OC)[C@H](OCOC)C(=O)O1)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is WTIWQZYMHPGERS-AYMCEFHYSA-N. The full InChI is InChI=1S/C59H102O13Si3/c1-23-43(39-69-73(19,20)56(3,4)5)34-42(2)48-35-44(64-16)38-51(67-40-62-14)59(12,13)54(60)52(72-74(21,22)57(6,7)8)49(65-17)36-45(37-50(66-18)53(55(61)70-48)68-41-63-15)71-75(58(9,10)11,46-30-26-24-27-31-46)47-32-28-25-29-33-47/h24-34,43-45,48-53H,23,35-41H2,1-22H3/b42-34-/t43-,44-,45-,48+,49-,50-,51+,52-,53+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 1103.71 g/mol, XLogP of 11.42, 21 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 46944349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).