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

C33H52O4Si2 — CID 15812715

IUPAC(1R,2S,4S,5E,6R,8S,10R,14S)-5-benzylidene-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,14-dimethyl-6-trimethylsilyloxy-15-oxatetracyclo[6.6.1.01,10.02,6]pentadecan-13-one
SMILESC[C@@H]1C(=O)CC[C@@H]2C[C@@]3(CO[Si](C)(C)C(C)(C)C)C[C@]4(O[Si](C)(C)C)/C(=C/c5ccccc5)[C@@H](C)C[C@H]4[C@]21O3
InChIInChI=1S/C33H52O4Si2/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/h11-15,19,23-24,26,29H,16-18,20-22H2,1-10H3/b27-19+/t23-,24+,26+,29+,31-,32-,33+/m0/s1
InChIKeyNISOKYNKVHQIIY-NHUAVRMVSA-N
MW568.95 g/mol
LogP8.25
Rot. Bonds6

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

(1R,2S,4S,5E,6R,8S,10R,14S)-5-benzylidene-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,14-dimethyl-6-trimethylsilyloxy-15-oxatetracyclo[6.6.1.01,10.02,6]pentadecan-13-one (PubChem CID 15812715) has the molecular formula C33H52O4Si2 and a molecular weight of 568.95 g/mol. Its IUPAC name is (1R,2S,4S,5E,6R,8S,10R,14S)-5-benzylidene-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,14-dimethyl-6-trimethylsilyloxy-15-oxatetracyclo[6.6.1.01,10.02,6]pentadecan-13-one.

Molecular Properties

Compound Name(1R,2S,4S,5E,6R,8S,10R,14S)-5-benzylidene-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,14-dimethyl-6-trimethylsilyloxy-15-oxatetracyclo[6.6.1.01,10.02,6]pentadecan-13-one
PubChem CID15812715
Molecular FormulaC33H52O4Si2
Molecular Weight568.95 g/mol
Exact Mass568.34
IUPAC Name(1R,2S,4S,5E,6R,8S,10R,14S)-5-benzylidene-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,14-dimethyl-6-trimethylsilyloxy-15-oxatetracyclo[6.6.1.01,10.02,6]pentadecan-13-one
SMILESC[C@@H]1C(=O)CC[C@@H]2C[C@@]3(CO[Si](C)(C)C(C)(C)C)C[C@]4(O[Si](C)(C)C)/C(=C/c5ccccc5)[C@@H](C)C[C@H]4[C@]21O3
InChIInChI=1S/C33H52O4Si2/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/h11-15,19,23-24,26,29H,16-18,20-22H2,1-10H3/b27-19+/t23-,24+,26+,29+,31-,32-,33+/m0/s1
InChIKeyNISOKYNKVHQIIY-NHUAVRMVSA-N
XLogP8.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.95
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5E,6R,8S,10R,14S)-5-benzylidene-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,14-dimethyl-6-trimethylsilyloxy-15-oxatetracyclo[6.6.1.01,10.02,6]pentadecan-13-one?
The IUPAC name of (1R,2S,4S,5E,6R,8S,10R,14S)-5-benzylidene-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,14-dimethyl-6-trimethylsilyloxy-15-oxatetracyclo[6.6.1.01,10.02,6]pentadecan-13-one (CID 15812715) is (1R,2S,4S,5E,6R,8S,10R,14S)-5-benzylidene-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,14-dimethyl-6-trimethylsilyloxy-15-oxatetracyclo[6.6.1.01,10.02,6]pentadecan-13-one.
What is the SMILES notation for (1R,2S,4S,5E,6R,8S,10R,14S)-5-benzylidene-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,14-dimethyl-6-trimethylsilyloxy-15-oxatetracyclo[6.6.1.01,10.02,6]pentadecan-13-one?
The canonical SMILES for (1R,2S,4S,5E,6R,8S,10R,14S)-5-benzylidene-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,14-dimethyl-6-trimethylsilyloxy-15-oxatetracyclo[6.6.1.01,10.02,6]pentadecan-13-one is C[C@@H]1C(=O)CC[C@@H]2C[C@@]3(CO[Si](C)(C)C(C)(C)C)C[C@]4(O[Si](C)(C)C)/C(=C/c5ccccc5)[C@@H](C)C[C@H]4[C@]21O3.
What is the InChIKey of (1R,2S,4S,5E,6R,8S,10R,14S)-5-benzylidene-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,14-dimethyl-6-trimethylsilyloxy-15-oxatetracyclo[6.6.1.01,10.02,6]pentadecan-13-one?
The InChIKey is NISOKYNKVHQIIY-NHUAVRMVSA-N. The full InChI is InChI=1S/C33H52O4Si2/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/h11-15,19,23-24,26,29H,16-18,20-22H2,1-10H3/b27-19+/t23-,24+,26+,29+,31-,32-,33+/m0/s1.
What are the key properties of (1R,2S,4S,5E,6R,8S,10R,14S)-5-benzylidene-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,14-dimethyl-6-trimethylsilyloxy-15-oxatetracyclo[6.6.1.01,10.02,6]pentadecan-13-one?
(1R,2S,4S,5E,6R,8S,10R,14S)-5-benzylidene-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,14-dimethyl-6-trimethylsilyloxy-15-oxatetracyclo[6.6.1.01,10.02,6]pentadecan-13-one has a molecular weight of 568.95 g/mol, XLogP of 8.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5E,6R,8S,10R,14S)-5-benzylidene-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,14-dimethyl-6-trimethylsilyloxy-15-oxatetracyclo[6.6.1.01,10.02,6]pentadecan-13-one is sourced from PubChem (CID 15812715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).