(1S,4R,7R,9R,12S)-1-[tert-butyl(dimethyl)silyl]oxy-4,9-dimethyltetracyclo[5.4.1.04,12.09,12]dodecan-6-one

C20H34O2Si — CID 139078270

IUPAC(1S,4R,7R,9R,12S)-1-[tert-butyl(dimethyl)silyl]oxy-4,9-dimethyltetracyclo[5.4.1.04,12.09,12]dodecan-6-one
SMILESCC(C)(C)[Si](C)(C)O[C@]12CC[C@]3(C)CC(=O)[C@@H]4C[C@@](C)(CC1)[C@@]432
InChIInChI=1S/C20H34O2Si/c1-16(2,3)23(6,7)22-19-10-8-17(4)12-14-15(21)13-18(5,9-11-19)20(14,17)19/h14H,8-13H2,1-7H3/t14-,17+,18+,19-,20-/m0/s1
InChIKeyUHMQGLXHOINQCM-UYYRZJCPSA-N
MW334.58 g/mol
LogP5.33
Rot. Bonds2

About (1S,4R,7R,9R,12S)-1-[tert-butyl(dimethyl)silyl]oxy-4,9-dimethyltetracyclo[5.4.1.04,12.09,12]dodecan-6-one

(1S,4R,7R,9R,12S)-1-[tert-butyl(dimethyl)silyl]oxy-4,9-dimethyltetracyclo[5.4.1.04,12.09,12]dodecan-6-one (PubChem CID 139078270) has the molecular formula C20H34O2Si and a molecular weight of 334.58 g/mol. Its IUPAC name is (1S,4R,7R,9R,12S)-1-[tert-butyl(dimethyl)silyl]oxy-4,9-dimethyltetracyclo[5.4.1.04,12.09,12]dodecan-6-one.

Molecular Properties

Compound Name(1S,4R,7R,9R,12S)-1-[tert-butyl(dimethyl)silyl]oxy-4,9-dimethyltetracyclo[5.4.1.04,12.09,12]dodecan-6-one
PubChem CID139078270
Molecular FormulaC20H34O2Si
Molecular Weight334.58 g/mol
Exact Mass334.23
IUPAC Name(1S,4R,7R,9R,12S)-1-[tert-butyl(dimethyl)silyl]oxy-4,9-dimethyltetracyclo[5.4.1.04,12.09,12]dodecan-6-one
SMILESCC(C)(C)[Si](C)(C)O[C@]12CC[C@]3(C)CC(=O)[C@@H]4C[C@@](C)(CC1)[C@@]432
InChIInChI=1S/C20H34O2Si/c1-16(2,3)23(6,7)22-19-10-8-17(4)12-14-15(21)13-18(5,9-11-19)20(14,17)19/h14H,8-13H2,1-7H3/t14-,17+,18+,19-,20-/m0/s1
InChIKeyUHMQGLXHOINQCM-UYYRZJCPSA-N
XLogP5.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.58
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4R,7R,9R,12S)-1-[tert-butyl(dimethyl)silyl]oxy-4,9-dimethyltetracyclo[5.4.1.04,12.09,12]dodecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,7R,9R,12S)-1-[tert-butyl(dimethyl)silyl]oxy-4,9-dimethyltetracyclo[5.4.1.04,12.09,12]dodecan-6-one?
The IUPAC name of (1S,4R,7R,9R,12S)-1-[tert-butyl(dimethyl)silyl]oxy-4,9-dimethyltetracyclo[5.4.1.04,12.09,12]dodecan-6-one (CID 139078270) is (1S,4R,7R,9R,12S)-1-[tert-butyl(dimethyl)silyl]oxy-4,9-dimethyltetracyclo[5.4.1.04,12.09,12]dodecan-6-one.
What is the SMILES notation for (1S,4R,7R,9R,12S)-1-[tert-butyl(dimethyl)silyl]oxy-4,9-dimethyltetracyclo[5.4.1.04,12.09,12]dodecan-6-one?
The canonical SMILES for (1S,4R,7R,9R,12S)-1-[tert-butyl(dimethyl)silyl]oxy-4,9-dimethyltetracyclo[5.4.1.04,12.09,12]dodecan-6-one is CC(C)(C)[Si](C)(C)O[C@]12CC[C@]3(C)CC(=O)[C@@H]4C[C@@](C)(CC1)[C@@]432.
What is the InChIKey of (1S,4R,7R,9R,12S)-1-[tert-butyl(dimethyl)silyl]oxy-4,9-dimethyltetracyclo[5.4.1.04,12.09,12]dodecan-6-one?
The InChIKey is UHMQGLXHOINQCM-UYYRZJCPSA-N. The full InChI is InChI=1S/C20H34O2Si/c1-16(2,3)23(6,7)22-19-10-8-17(4)12-14-15(21)13-18(5,9-11-19)20(14,17)19/h14H,8-13H2,1-7H3/t14-,17+,18+,19-,20-/m0/s1.
What are the key properties of (1S,4R,7R,9R,12S)-1-[tert-butyl(dimethyl)silyl]oxy-4,9-dimethyltetracyclo[5.4.1.04,12.09,12]dodecan-6-one?
(1S,4R,7R,9R,12S)-1-[tert-butyl(dimethyl)silyl]oxy-4,9-dimethyltetracyclo[5.4.1.04,12.09,12]dodecan-6-one has a molecular weight of 334.58 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7R,9R,12S)-1-[tert-butyl(dimethyl)silyl]oxy-4,9-dimethyltetracyclo[5.4.1.04,12.09,12]dodecan-6-one is sourced from PubChem (CID 139078270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).