(1R,2R,3R,8S)-8,12,15,15-tetramethyl-2-(2-trimethylsilylethoxymethoxy)tricyclo[9.3.1.03,8]pentadec-11-en-4-one

C25H44O3Si — CID 10550085

IUPAC(1R,2R,3R,8S)-8,12,15,15-tetramethyl-2-(2-trimethylsilylethoxymethoxy)tricyclo[9.3.1.03,8]pentadec-11-en-4-one
SMILESCC1=C2CC[C@]3(C)CCCC(=O)[C@H]3[C@H](OCOCC[Si](C)(C)C)[C@H](CC1)C2(C)C
InChIInChI=1S/C25H44O3Si/c1-18-10-11-20-23(28-17-27-15-16-29(5,6)7)22-21(26)9-8-13-25(22,4)14-12-19(18)24(20,2)3/h20,22-23H,8-17H2,1-7H3/t20-,22-,23+,25-/m0/s1
InChIKeyZFXIKJAGZLYJPA-ITAIVJFTSA-N
MW420.71 g/mol
LogP6.61
Rot. Bonds6

About (1R,2R,3R,8S)-8,12,15,15-tetramethyl-2-(2-trimethylsilylethoxymethoxy)tricyclo[9.3.1.03,8]pentadec-11-en-4-one

(1R,2R,3R,8S)-8,12,15,15-tetramethyl-2-(2-trimethylsilylethoxymethoxy)tricyclo[9.3.1.03,8]pentadec-11-en-4-one (PubChem CID 10550085) has the molecular formula C25H44O3Si and a molecular weight of 420.71 g/mol. Its IUPAC name is (1R,2R,3R,8S)-8,12,15,15-tetramethyl-2-(2-trimethylsilylethoxymethoxy)tricyclo[9.3.1.03,8]pentadec-11-en-4-one.

Molecular Properties

Compound Name(1R,2R,3R,8S)-8,12,15,15-tetramethyl-2-(2-trimethylsilylethoxymethoxy)tricyclo[9.3.1.03,8]pentadec-11-en-4-one
PubChem CID10550085
Molecular FormulaC25H44O3Si
Molecular Weight420.71 g/mol
Exact Mass420.31
IUPAC Name(1R,2R,3R,8S)-8,12,15,15-tetramethyl-2-(2-trimethylsilylethoxymethoxy)tricyclo[9.3.1.03,8]pentadec-11-en-4-one
SMILESCC1=C2CC[C@]3(C)CCCC(=O)[C@H]3[C@H](OCOCC[Si](C)(C)C)[C@H](CC1)C2(C)C
InChIInChI=1S/C25H44O3Si/c1-18-10-11-20-23(28-17-27-15-16-29(5,6)7)22-21(26)9-8-13-25(22,4)14-12-19(18)24(20,2)3/h20,22-23H,8-17H2,1-7H3/t20-,22-,23+,25-/m0/s1
InChIKeyZFXIKJAGZLYJPA-ITAIVJFTSA-N
XLogP6.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.71
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,8S)-8,12,15,15-tetramethyl-2-(2-trimethylsilylethoxymethoxy)tricyclo[9.3.1.03,8]pentadec-11-en-4-one?
The IUPAC name of (1R,2R,3R,8S)-8,12,15,15-tetramethyl-2-(2-trimethylsilylethoxymethoxy)tricyclo[9.3.1.03,8]pentadec-11-en-4-one (CID 10550085) is (1R,2R,3R,8S)-8,12,15,15-tetramethyl-2-(2-trimethylsilylethoxymethoxy)tricyclo[9.3.1.03,8]pentadec-11-en-4-one.
What is the SMILES notation for (1R,2R,3R,8S)-8,12,15,15-tetramethyl-2-(2-trimethylsilylethoxymethoxy)tricyclo[9.3.1.03,8]pentadec-11-en-4-one?
The canonical SMILES for (1R,2R,3R,8S)-8,12,15,15-tetramethyl-2-(2-trimethylsilylethoxymethoxy)tricyclo[9.3.1.03,8]pentadec-11-en-4-one is CC1=C2CC[C@]3(C)CCCC(=O)[C@H]3[C@H](OCOCC[Si](C)(C)C)[C@H](CC1)C2(C)C.
What is the InChIKey of (1R,2R,3R,8S)-8,12,15,15-tetramethyl-2-(2-trimethylsilylethoxymethoxy)tricyclo[9.3.1.03,8]pentadec-11-en-4-one?
The InChIKey is ZFXIKJAGZLYJPA-ITAIVJFTSA-N. The full InChI is InChI=1S/C25H44O3Si/c1-18-10-11-20-23(28-17-27-15-16-29(5,6)7)22-21(26)9-8-13-25(22,4)14-12-19(18)24(20,2)3/h20,22-23H,8-17H2,1-7H3/t20-,22-,23+,25-/m0/s1.
What are the key properties of (1R,2R,3R,8S)-8,12,15,15-tetramethyl-2-(2-trimethylsilylethoxymethoxy)tricyclo[9.3.1.03,8]pentadec-11-en-4-one?
(1R,2R,3R,8S)-8,12,15,15-tetramethyl-2-(2-trimethylsilylethoxymethoxy)tricyclo[9.3.1.03,8]pentadec-11-en-4-one has a molecular weight of 420.71 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,8S)-8,12,15,15-tetramethyl-2-(2-trimethylsilylethoxymethoxy)tricyclo[9.3.1.03,8]pentadec-11-en-4-one is sourced from PubChem (CID 10550085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).