(1R,2S,6S,7R,10S,14S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-dimethyl-15-methylidenetetracyclo[8.6.0.01,14.02,7]hexadecan-13-one

C26H44O2Si — CID 71608620

IUPAC(1R,2S,6S,7R,10S,14S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-dimethyl-15-methylidenetetracyclo[8.6.0.01,14.02,7]hexadecan-13-one
SMILESC=C1C[C@@]23[C@H](CCC(=O)[C@@H]12)CC[C@H]1[C@@](C)(CO[Si](C)(C)C(C)(C)C)CCC[C@@]13C
InChIInChI=1S/C26H44O2Si/c1-18-16-26-19(10-12-20(27)22(18)26)11-13-21-24(5,14-9-15-25(21,26)6)17-28-29(7,8)23(2,3)4/h19,21-22H,1,9-17H2,2-8H3/t19-,21+,22-,24-,25+,26-/m1/s1
InChIKeyVEHGUAKSFDIDAC-JUQGDMHTSA-N
MW416.72 g/mol
LogP7.16
Rot. Bonds3

About (1R,2S,6S,7R,10S,14S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-dimethyl-15-methylidenetetracyclo[8.6.0.01,14.02,7]hexadecan-13-one

(1R,2S,6S,7R,10S,14S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-dimethyl-15-methylidenetetracyclo[8.6.0.01,14.02,7]hexadecan-13-one (PubChem CID 71608620) has the molecular formula C26H44O2Si and a molecular weight of 416.72 g/mol. Its IUPAC name is (1R,2S,6S,7R,10S,14S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-dimethyl-15-methylidenetetracyclo[8.6.0.01,14.02,7]hexadecan-13-one.

Molecular Properties

Compound Name(1R,2S,6S,7R,10S,14S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-dimethyl-15-methylidenetetracyclo[8.6.0.01,14.02,7]hexadecan-13-one
PubChem CID71608620
Molecular FormulaC26H44O2Si
Molecular Weight416.72 g/mol
Exact Mass416.31
IUPAC Name(1R,2S,6S,7R,10S,14S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-dimethyl-15-methylidenetetracyclo[8.6.0.01,14.02,7]hexadecan-13-one
SMILESC=C1C[C@@]23[C@H](CCC(=O)[C@@H]12)CC[C@H]1[C@@](C)(CO[Si](C)(C)C(C)(C)C)CCC[C@@]13C
InChIInChI=1S/C26H44O2Si/c1-18-16-26-19(10-12-20(27)22(18)26)11-13-21-24(5,14-9-15-25(21,26)6)17-28-29(7,8)23(2,3)4/h19,21-22H,1,9-17H2,2-8H3/t19-,21+,22-,24-,25+,26-/m1/s1
InChIKeyVEHGUAKSFDIDAC-JUQGDMHTSA-N
XLogP7.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.72
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2S,6S,7R,10S,14S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-dimethyl-15-methylidenetetracyclo[8.6.0.01,14.02,7]hexadecan-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R,10S,14S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-dimethyl-15-methylidenetetracyclo[8.6.0.01,14.02,7]hexadecan-13-one?
The IUPAC name of (1R,2S,6S,7R,10S,14S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-dimethyl-15-methylidenetetracyclo[8.6.0.01,14.02,7]hexadecan-13-one (CID 71608620) is (1R,2S,6S,7R,10S,14S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-dimethyl-15-methylidenetetracyclo[8.6.0.01,14.02,7]hexadecan-13-one.
What is the SMILES notation for (1R,2S,6S,7R,10S,14S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-dimethyl-15-methylidenetetracyclo[8.6.0.01,14.02,7]hexadecan-13-one?
The canonical SMILES for (1R,2S,6S,7R,10S,14S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-dimethyl-15-methylidenetetracyclo[8.6.0.01,14.02,7]hexadecan-13-one is C=C1C[C@@]23[C@H](CCC(=O)[C@@H]12)CC[C@H]1[C@@](C)(CO[Si](C)(C)C(C)(C)C)CCC[C@@]13C.
What is the InChIKey of (1R,2S,6S,7R,10S,14S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-dimethyl-15-methylidenetetracyclo[8.6.0.01,14.02,7]hexadecan-13-one?
The InChIKey is VEHGUAKSFDIDAC-JUQGDMHTSA-N. The full InChI is InChI=1S/C26H44O2Si/c1-18-16-26-19(10-12-20(27)22(18)26)11-13-21-24(5,14-9-15-25(21,26)6)17-28-29(7,8)23(2,3)4/h19,21-22H,1,9-17H2,2-8H3/t19-,21+,22-,24-,25+,26-/m1/s1.
What are the key properties of (1R,2S,6S,7R,10S,14S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-dimethyl-15-methylidenetetracyclo[8.6.0.01,14.02,7]hexadecan-13-one?
(1R,2S,6S,7R,10S,14S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-dimethyl-15-methylidenetetracyclo[8.6.0.01,14.02,7]hexadecan-13-one has a molecular weight of 416.72 g/mol, XLogP of 7.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R,10S,14S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-dimethyl-15-methylidenetetracyclo[8.6.0.01,14.02,7]hexadecan-13-one is sourced from PubChem (CID 71608620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).