(Z,2S,8S,9R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6R)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-methoxy-9-[(4-methoxyphenyl)methoxy]dec-3-en-5-one

C53H98O10Si3 — CID 102082591

IUPAC(Z,2S,8S,9R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6R)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-methoxy-9-[(4-methoxyphenyl)methoxy]dec-3-en-5-one
SMILESCOc1ccc(CO[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](CCC(=O)/C=C\[C@H](C)[C@H]2C[C@H](C[C@@H](C[C@H]3CCC[C@@H](CCO[Si](C)(C)C(C)(C)C)O3)O[Si](C)(C)C(C)(C)C)OC(C)(C)O2)OC)cc1
InChIInChI=1S/C53H98O10Si3/c1-39(24-27-41(54)28-31-47(56-14)49(38-59-65(17,18)51(5,6)7)57-37-40-25-29-42(55-13)30-26-40)48-36-45(61-53(11,12)62-48)35-46(63-66(19,20)52(8,9)10)34-44-23-21-22-43(60-44)32-33-58-64(15,16)50(2,3)4/h24-27,29-30,39,43-49H,21-23,28,31-38H2,1-20H3/b27-24-/t39-,43-,44+,45-,46+,47-,48+,49+/m0/s1
InChIKeyRGUBXIHBCOFUPY-LHJAATLUSA-N
MW979.61 g/mol
LogP13.59
Rot. Bonds25

About (Z,2S,8S,9R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6R)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-methoxy-9-[(4-methoxyphenyl)methoxy]dec-3-en-5-one

(Z,2S,8S,9R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6R)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-methoxy-9-[(4-methoxyphenyl)methoxy]dec-3-en-5-one (PubChem CID 102082591) has the molecular formula C53H98O10Si3 and a molecular weight of 979.61 g/mol. Its IUPAC name is (Z,2S,8S,9R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6R)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-methoxy-9-[(4-methoxyphenyl)methoxy]dec-3-en-5-one.

Molecular Properties

Compound Name(Z,2S,8S,9R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6R)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-methoxy-9-[(4-methoxyphenyl)methoxy]dec-3-en-5-one
PubChem CID102082591
Molecular FormulaC53H98O10Si3
Molecular Weight979.61 g/mol
Exact Mass978.65
IUPAC Name(Z,2S,8S,9R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6R)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-methoxy-9-[(4-methoxyphenyl)methoxy]dec-3-en-5-one
SMILESCOc1ccc(CO[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](CCC(=O)/C=C\[C@H](C)[C@H]2C[C@H](C[C@@H](C[C@H]3CCC[C@@H](CCO[Si](C)(C)C(C)(C)C)O3)O[Si](C)(C)C(C)(C)C)OC(C)(C)O2)OC)cc1
InChIInChI=1S/C53H98O10Si3/c1-39(24-27-41(54)28-31-47(56-14)49(38-59-65(17,18)51(5,6)7)57-37-40-25-29-42(55-13)30-26-40)48-36-45(61-53(11,12)62-48)35-46(63-66(19,20)52(8,9)10)34-44-23-21-22-43(60-44)32-33-58-64(15,16)50(2,3)4/h24-27,29-30,39,43-49H,21-23,28,31-38H2,1-20H3/b27-24-/t39-,43-,44+,45-,46+,47-,48+,49+/m0/s1
InChIKeyRGUBXIHBCOFUPY-LHJAATLUSA-N
XLogP13.59
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.61
LogP ≤ 513.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z,2S,8S,9R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6R)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-methoxy-9-[(4-methoxyphenyl)methoxy]dec-3-en-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z,2S,8S,9R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6R)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-methoxy-9-[(4-methoxyphenyl)methoxy]dec-3-en-5-one?
The IUPAC name of (Z,2S,8S,9R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6R)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-methoxy-9-[(4-methoxyphenyl)methoxy]dec-3-en-5-one (CID 102082591) is (Z,2S,8S,9R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6R)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-methoxy-9-[(4-methoxyphenyl)methoxy]dec-3-en-5-one.
What is the SMILES notation for (Z,2S,8S,9R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6R)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-methoxy-9-[(4-methoxyphenyl)methoxy]dec-3-en-5-one?
The canonical SMILES for (Z,2S,8S,9R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6R)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-methoxy-9-[(4-methoxyphenyl)methoxy]dec-3-en-5-one is COc1ccc(CO[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](CCC(=O)/C=C\[C@H](C)[C@H]2C[C@H](C[C@@H](C[C@H]3CCC[C@@H](CCO[Si](C)(C)C(C)(C)C)O3)O[Si](C)(C)C(C)(C)C)OC(C)(C)O2)OC)cc1.
What is the InChIKey of (Z,2S,8S,9R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6R)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-methoxy-9-[(4-methoxyphenyl)methoxy]dec-3-en-5-one?
The InChIKey is RGUBXIHBCOFUPY-LHJAATLUSA-N. The full InChI is InChI=1S/C53H98O10Si3/c1-39(24-27-41(54)28-31-47(56-14)49(38-59-65(17,18)51(5,6)7)57-37-40-25-29-42(55-13)30-26-40)48-36-45(61-53(11,12)62-48)35-46(63-66(19,20)52(8,9)10)34-44-23-21-22-43(60-44)32-33-58-64(15,16)50(2,3)4/h24-27,29-30,39,43-49H,21-23,28,31-38H2,1-20H3/b27-24-/t39-,43-,44+,45-,46+,47-,48+,49+/m0/s1.
What are the key properties of (Z,2S,8S,9R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6R)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-methoxy-9-[(4-methoxyphenyl)methoxy]dec-3-en-5-one?
(Z,2S,8S,9R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6R)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-methoxy-9-[(4-methoxyphenyl)methoxy]dec-3-en-5-one has a molecular weight of 979.61 g/mol, XLogP of 13.59, 25 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S,8S,9R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6R)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-methoxy-9-[(4-methoxyphenyl)methoxy]dec-3-en-5-one is sourced from PubChem (CID 102082591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).