(1R,4R,9S,10R,12S)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,9-trimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadec-6-en-14-one

C26H42O2Si — CID 11281434

IUPAC(1R,4R,9S,10R,12S)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,9-trimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadec-6-en-14-one
SMILESC=C1C[C@]23CC[C@H]4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]2C[C@H]1CC3=O
InChIInChI=1S/C26H42O2Si/c1-17-16-26-13-10-19-24(5,6)22(28-29(8,9)23(2,3)4)11-12-25(19,7)20(26)14-18(17)15-21(26)27/h11,18-20H,1,10,12-16H2,2-9H3/t18-,19-,20+,25-,26+/m0/s1
InChIKeyYBGIDABHKWSMIB-SJQPQTGYSA-N
MW414.71 g/mol
LogP7.28
Rot. Bonds2

About (1R,4R,9S,10R,12S)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,9-trimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadec-6-en-14-one

(1R,4R,9S,10R,12S)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,9-trimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadec-6-en-14-one (PubChem CID 11281434) has the molecular formula C26H42O2Si and a molecular weight of 414.71 g/mol. Its IUPAC name is (1R,4R,9S,10R,12S)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,9-trimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadec-6-en-14-one.

Molecular Properties

Compound Name(1R,4R,9S,10R,12S)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,9-trimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadec-6-en-14-one
PubChem CID11281434
Molecular FormulaC26H42O2Si
Molecular Weight414.71 g/mol
Exact Mass414.30
IUPAC Name(1R,4R,9S,10R,12S)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,9-trimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadec-6-en-14-one
SMILESC=C1C[C@]23CC[C@H]4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]2C[C@H]1CC3=O
InChIInChI=1S/C26H42O2Si/c1-17-16-26-13-10-19-24(5,6)22(28-29(8,9)23(2,3)4)11-12-25(19,7)20(26)14-18(17)15-21(26)27/h11,18-20H,1,10,12-16H2,2-9H3/t18-,19-,20+,25-,26+/m0/s1
InChIKeyYBGIDABHKWSMIB-SJQPQTGYSA-N
XLogP7.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.71
LogP ≤ 57.28
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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,9S,10R,12S)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,9-trimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadec-6-en-14-one?
The IUPAC name of (1R,4R,9S,10R,12S)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,9-trimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadec-6-en-14-one (CID 11281434) is (1R,4R,9S,10R,12S)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,9-trimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadec-6-en-14-one.
What is the SMILES notation for (1R,4R,9S,10R,12S)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,9-trimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadec-6-en-14-one?
The canonical SMILES for (1R,4R,9S,10R,12S)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,9-trimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadec-6-en-14-one is C=C1C[C@]23CC[C@H]4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]2C[C@H]1CC3=O.
What is the InChIKey of (1R,4R,9S,10R,12S)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,9-trimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadec-6-en-14-one?
The InChIKey is YBGIDABHKWSMIB-SJQPQTGYSA-N. The full InChI is InChI=1S/C26H42O2Si/c1-17-16-26-13-10-19-24(5,6)22(28-29(8,9)23(2,3)4)11-12-25(19,7)20(26)14-18(17)15-21(26)27/h11,18-20H,1,10,12-16H2,2-9H3/t18-,19-,20+,25-,26+/m0/s1.
What are the key properties of (1R,4R,9S,10R,12S)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,9-trimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadec-6-en-14-one?
(1R,4R,9S,10R,12S)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,9-trimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadec-6-en-14-one has a molecular weight of 414.71 g/mol, XLogP of 7.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,9S,10R,12S)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,9-trimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadec-6-en-14-one is sourced from PubChem (CID 11281434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).