(1S,3S,7S,8R,11S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyltetracyclo[6.4.0.01,11.03,7]dodecan-2-one

C20H34O2Si — CID 42612110

IUPAC(1S,3S,7S,8R,11S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyltetracyclo[6.4.0.01,11.03,7]dodecan-2-one
SMILESCC1(C)C[C@H]2C[C@]23C(=O)[C@H]2CCC(O[Si](C)(C)C(C)(C)C)[C@H]2[C@H]13
InChIInChI=1S/C20H34O2Si/c1-18(2,3)23(6,7)22-14-9-8-13-15(14)16-19(4,5)10-12-11-20(12,16)17(13)21/h12-16H,8-11H2,1-7H3/t12-,13-,14?,15-,16+,20-/m0/s1
InChIKeyCVZSVBYSVSOBHC-IGYJYIILSA-N
MW334.58 g/mol
LogP5.04
Rot. Bonds2

About (1S,3S,7S,8R,11S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyltetracyclo[6.4.0.01,11.03,7]dodecan-2-one

(1S,3S,7S,8R,11S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyltetracyclo[6.4.0.01,11.03,7]dodecan-2-one (PubChem CID 42612110) has the molecular formula C20H34O2Si and a molecular weight of 334.58 g/mol. Its IUPAC name is (1S,3S,7S,8R,11S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyltetracyclo[6.4.0.01,11.03,7]dodecan-2-one.

Molecular Properties

Compound Name(1S,3S,7S,8R,11S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyltetracyclo[6.4.0.01,11.03,7]dodecan-2-one
PubChem CID42612110
Molecular FormulaC20H34O2Si
Molecular Weight334.58 g/mol
Exact Mass334.23
IUPAC Name(1S,3S,7S,8R,11S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyltetracyclo[6.4.0.01,11.03,7]dodecan-2-one
SMILESCC1(C)C[C@H]2C[C@]23C(=O)[C@H]2CCC(O[Si](C)(C)C(C)(C)C)[C@H]2[C@H]13
InChIInChI=1S/C20H34O2Si/c1-18(2,3)23(6,7)22-14-9-8-13-15(14)16-19(4,5)10-12-11-20(12,16)17(13)21/h12-16H,8-11H2,1-7H3/t12-,13-,14?,15-,16+,20-/m0/s1
InChIKeyCVZSVBYSVSOBHC-IGYJYIILSA-N
XLogP5.04
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 ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3S,7S,8R,11S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyltetracyclo[6.4.0.01,11.03,7]dodecan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,7S,8R,11S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyltetracyclo[6.4.0.01,11.03,7]dodecan-2-one?
The IUPAC name of (1S,3S,7S,8R,11S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyltetracyclo[6.4.0.01,11.03,7]dodecan-2-one (CID 42612110) is (1S,3S,7S,8R,11S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyltetracyclo[6.4.0.01,11.03,7]dodecan-2-one.
What is the SMILES notation for (1S,3S,7S,8R,11S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyltetracyclo[6.4.0.01,11.03,7]dodecan-2-one?
The canonical SMILES for (1S,3S,7S,8R,11S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyltetracyclo[6.4.0.01,11.03,7]dodecan-2-one is CC1(C)C[C@H]2C[C@]23C(=O)[C@H]2CCC(O[Si](C)(C)C(C)(C)C)[C@H]2[C@H]13.
What is the InChIKey of (1S,3S,7S,8R,11S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyltetracyclo[6.4.0.01,11.03,7]dodecan-2-one?
The InChIKey is CVZSVBYSVSOBHC-IGYJYIILSA-N. The full InChI is InChI=1S/C20H34O2Si/c1-18(2,3)23(6,7)22-14-9-8-13-15(14)16-19(4,5)10-12-11-20(12,16)17(13)21/h12-16H,8-11H2,1-7H3/t12-,13-,14?,15-,16+,20-/m0/s1.
What are the key properties of (1S,3S,7S,8R,11S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyltetracyclo[6.4.0.01,11.03,7]dodecan-2-one?
(1S,3S,7S,8R,11S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyltetracyclo[6.4.0.01,11.03,7]dodecan-2-one has a molecular weight of 334.58 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,7S,8R,11S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyltetracyclo[6.4.0.01,11.03,7]dodecan-2-one is sourced from PubChem (CID 42612110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).