(Z,3R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-[tert-butyl(diphenyl)silyl]oxy-8-methoxy-5,11,11-trimethyldodec-4-en-6-one

C45H78O5Si3 — CID 71658909

IUPAC(Z,3R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-[tert-butyl(diphenyl)silyl]oxy-8-methoxy-5,11,11-trimethyldodec-4-en-6-one
SMILESCC[C@H](/C=C(/C)C(=O)C[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C45H78O5Si3/c1-19-36(33-48-51(15,16)42(3,4)5)30-35(2)40(46)31-37(47-14)32-41(50-52(17,18)43(6,7)8)45(12,13)34-49-53(44(9,10)11,38-26-22-20-23-27-38)39-28-24-21-25-29-39/h20-30,36-37,41H,19,31-34H2,1-18H3/b35-30-/t36-,37-,41+/m1/s1
InChIKeyIGKGOWBBPDIYFH-STTZQWRNSA-N
MW783.37 g/mol
LogP11.34
Rot. Bonds19

About (Z,3R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-[tert-butyl(diphenyl)silyl]oxy-8-methoxy-5,11,11-trimethyldodec-4-en-6-one

(Z,3R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-[tert-butyl(diphenyl)silyl]oxy-8-methoxy-5,11,11-trimethyldodec-4-en-6-one (PubChem CID 71658909) has the molecular formula C45H78O5Si3 and a molecular weight of 783.37 g/mol. Its IUPAC name is (Z,3R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-[tert-butyl(diphenyl)silyl]oxy-8-methoxy-5,11,11-trimethyldodec-4-en-6-one.

Molecular Properties

Compound Name(Z,3R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-[tert-butyl(diphenyl)silyl]oxy-8-methoxy-5,11,11-trimethyldodec-4-en-6-one
PubChem CID71658909
Molecular FormulaC45H78O5Si3
Molecular Weight783.37 g/mol
Exact Mass782.52
IUPAC Name(Z,3R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-[tert-butyl(diphenyl)silyl]oxy-8-methoxy-5,11,11-trimethyldodec-4-en-6-one
SMILESCC[C@H](/C=C(/C)C(=O)C[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C45H78O5Si3/c1-19-36(33-48-51(15,16)42(3,4)5)30-35(2)40(46)31-37(47-14)32-41(50-52(17,18)43(6,7)8)45(12,13)34-49-53(44(9,10)11,38-26-22-20-23-27-38)39-28-24-21-25-29-39/h20-30,36-37,41H,19,31-34H2,1-18H3/b35-30-/t36-,37-,41+/m1/s1
InChIKeyIGKGOWBBPDIYFH-STTZQWRNSA-N
XLogP11.34
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.37
LogP ≤ 511.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z,3R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-[tert-butyl(diphenyl)silyl]oxy-8-methoxy-5,11,11-trimethyldodec-4-en-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z,3R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-[tert-butyl(diphenyl)silyl]oxy-8-methoxy-5,11,11-trimethyldodec-4-en-6-one?
The IUPAC name of (Z,3R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-[tert-butyl(diphenyl)silyl]oxy-8-methoxy-5,11,11-trimethyldodec-4-en-6-one (CID 71658909) is (Z,3R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-[tert-butyl(diphenyl)silyl]oxy-8-methoxy-5,11,11-trimethyldodec-4-en-6-one.
What is the SMILES notation for (Z,3R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-[tert-butyl(diphenyl)silyl]oxy-8-methoxy-5,11,11-trimethyldodec-4-en-6-one?
The canonical SMILES for (Z,3R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-[tert-butyl(diphenyl)silyl]oxy-8-methoxy-5,11,11-trimethyldodec-4-en-6-one is CC[C@H](/C=C(/C)C(=O)C[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (Z,3R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-[tert-butyl(diphenyl)silyl]oxy-8-methoxy-5,11,11-trimethyldodec-4-en-6-one?
The InChIKey is IGKGOWBBPDIYFH-STTZQWRNSA-N. The full InChI is InChI=1S/C45H78O5Si3/c1-19-36(33-48-51(15,16)42(3,4)5)30-35(2)40(46)31-37(47-14)32-41(50-52(17,18)43(6,7)8)45(12,13)34-49-53(44(9,10)11,38-26-22-20-23-27-38)39-28-24-21-25-29-39/h20-30,36-37,41H,19,31-34H2,1-18H3/b35-30-/t36-,37-,41+/m1/s1.
What are the key properties of (Z,3R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-[tert-butyl(diphenyl)silyl]oxy-8-methoxy-5,11,11-trimethyldodec-4-en-6-one?
(Z,3R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-[tert-butyl(diphenyl)silyl]oxy-8-methoxy-5,11,11-trimethyldodec-4-en-6-one has a molecular weight of 783.37 g/mol, XLogP of 11.34, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-[tert-butyl(diphenyl)silyl]oxy-8-methoxy-5,11,11-trimethyldodec-4-en-6-one is sourced from PubChem (CID 71658909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).