(1R,2S,4R,5Z,6R,8S,10S,14S)-5-benzylidene-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,14-dimethyl-6-trimethylsilyloxy-15-oxatetracyclo[6.6.1.01,10.02,6]pentadec-11-en-13-one

C33H50O4Si2 — CID 11387502

IUPAC(1R,2S,4R,5Z,6R,8S,10S,14S)-5-benzylidene-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,14-dimethyl-6-trimethylsilyloxy-15-oxatetracyclo[6.6.1.01,10.02,6]pentadec-11-en-13-one
SMILESC[C@@H]1C[C@H]2[C@]34O[C@@](CO[Si](C)(C)C(C)(C)C)(C[C@H]3C=CC(=O)[C@H]4C)C[C@]2(O[Si](C)(C)C)/C1=C\c1ccccc1
InChIInChI=1S/C33H50O4Si2/c1-23-18-29-32(37-38(6,7)8,27(23)19-25-14-12-11-13-15-25)21-31(22-35-39(9,10)30(3,4)5)20-26-16-17-28(34)24(2)33(26,29)36-31/h11-17,19,23-24,26,29H,18,20-22H2,1-10H3/b27-19+/t23-,24-,26-,29-,31+,32+,33-/m1/s1
InChIKeyOWWTUIIDXNYRJF-SWZMJIBVSA-N
MW566.93 g/mol
LogP8.03
Rot. Bonds6

About (1R,2S,4R,5Z,6R,8S,10S,14S)-5-benzylidene-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,14-dimethyl-6-trimethylsilyloxy-15-oxatetracyclo[6.6.1.01,10.02,6]pentadec-11-en-13-one

(1R,2S,4R,5Z,6R,8S,10S,14S)-5-benzylidene-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,14-dimethyl-6-trimethylsilyloxy-15-oxatetracyclo[6.6.1.01,10.02,6]pentadec-11-en-13-one (PubChem CID 11387502) has the molecular formula C33H50O4Si2 and a molecular weight of 566.93 g/mol. Its IUPAC name is (1R,2S,4R,5Z,6R,8S,10S,14S)-5-benzylidene-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,14-dimethyl-6-trimethylsilyloxy-15-oxatetracyclo[6.6.1.01,10.02,6]pentadec-11-en-13-one.

Molecular Properties

Compound Name(1R,2S,4R,5Z,6R,8S,10S,14S)-5-benzylidene-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,14-dimethyl-6-trimethylsilyloxy-15-oxatetracyclo[6.6.1.01,10.02,6]pentadec-11-en-13-one
PubChem CID11387502
Molecular FormulaC33H50O4Si2
Molecular Weight566.93 g/mol
Exact Mass566.32
IUPAC Name(1R,2S,4R,5Z,6R,8S,10S,14S)-5-benzylidene-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,14-dimethyl-6-trimethylsilyloxy-15-oxatetracyclo[6.6.1.01,10.02,6]pentadec-11-en-13-one
SMILESC[C@@H]1C[C@H]2[C@]34O[C@@](CO[Si](C)(C)C(C)(C)C)(C[C@H]3C=CC(=O)[C@H]4C)C[C@]2(O[Si](C)(C)C)/C1=C\c1ccccc1
InChIInChI=1S/C33H50O4Si2/c1-23-18-29-32(37-38(6,7)8,27(23)19-25-14-12-11-13-15-25)21-31(22-35-39(9,10)30(3,4)5)20-26-16-17-28(34)24(2)33(26,29)36-31/h11-17,19,23-24,26,29H,18,20-22H2,1-10H3/b27-19+/t23-,24-,26-,29-,31+,32+,33-/m1/s1
InChIKeyOWWTUIIDXNYRJF-SWZMJIBVSA-N
XLogP8.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.93
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,4R,5Z,6R,8S,10S,14S)-5-benzylidene-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,14-dimethyl-6-trimethylsilyloxy-15-oxatetracyclo[6.6.1.01,10.02,6]pentadec-11-en-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5Z,6R,8S,10S,14S)-5-benzylidene-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,14-dimethyl-6-trimethylsilyloxy-15-oxatetracyclo[6.6.1.01,10.02,6]pentadec-11-en-13-one?
The IUPAC name of (1R,2S,4R,5Z,6R,8S,10S,14S)-5-benzylidene-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,14-dimethyl-6-trimethylsilyloxy-15-oxatetracyclo[6.6.1.01,10.02,6]pentadec-11-en-13-one (CID 11387502) is (1R,2S,4R,5Z,6R,8S,10S,14S)-5-benzylidene-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,14-dimethyl-6-trimethylsilyloxy-15-oxatetracyclo[6.6.1.01,10.02,6]pentadec-11-en-13-one.
What is the SMILES notation for (1R,2S,4R,5Z,6R,8S,10S,14S)-5-benzylidene-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,14-dimethyl-6-trimethylsilyloxy-15-oxatetracyclo[6.6.1.01,10.02,6]pentadec-11-en-13-one?
The canonical SMILES for (1R,2S,4R,5Z,6R,8S,10S,14S)-5-benzylidene-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,14-dimethyl-6-trimethylsilyloxy-15-oxatetracyclo[6.6.1.01,10.02,6]pentadec-11-en-13-one is C[C@@H]1C[C@H]2[C@]34O[C@@](CO[Si](C)(C)C(C)(C)C)(C[C@H]3C=CC(=O)[C@H]4C)C[C@]2(O[Si](C)(C)C)/C1=C\c1ccccc1.
What is the InChIKey of (1R,2S,4R,5Z,6R,8S,10S,14S)-5-benzylidene-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,14-dimethyl-6-trimethylsilyloxy-15-oxatetracyclo[6.6.1.01,10.02,6]pentadec-11-en-13-one?
The InChIKey is OWWTUIIDXNYRJF-SWZMJIBVSA-N. The full InChI is InChI=1S/C33H50O4Si2/c1-23-18-29-32(37-38(6,7)8,27(23)19-25-14-12-11-13-15-25)21-31(22-35-39(9,10)30(3,4)5)20-26-16-17-28(34)24(2)33(26,29)36-31/h11-17,19,23-24,26,29H,18,20-22H2,1-10H3/b27-19+/t23-,24-,26-,29-,31+,32+,33-/m1/s1.
What are the key properties of (1R,2S,4R,5Z,6R,8S,10S,14S)-5-benzylidene-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,14-dimethyl-6-trimethylsilyloxy-15-oxatetracyclo[6.6.1.01,10.02,6]pentadec-11-en-13-one?
(1R,2S,4R,5Z,6R,8S,10S,14S)-5-benzylidene-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,14-dimethyl-6-trimethylsilyloxy-15-oxatetracyclo[6.6.1.01,10.02,6]pentadec-11-en-13-one has a molecular weight of 566.93 g/mol, XLogP of 8.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5Z,6R,8S,10S,14S)-5-benzylidene-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,14-dimethyl-6-trimethylsilyloxy-15-oxatetracyclo[6.6.1.01,10.02,6]pentadec-11-en-13-one is sourced from PubChem (CID 11387502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).