(1R,4R,5S,7R,10S,11R,13S)-7-[tert-butyl(dimethyl)silyl]oxy-5,10,17-trimethylpentacyclo[11.2.2.01,11.04,10.05,7]heptadec-16-en-15-one

C26H42O2Si — CID 11362003

IUPAC(1R,4R,5S,7R,10S,11R,13S)-7-[tert-butyl(dimethyl)silyl]oxy-5,10,17-trimethylpentacyclo[11.2.2.01,11.04,10.05,7]heptadec-16-en-15-one
SMILESCC1=C[C@]23CC[C@@H]4[C@](C)(CC[C@@]5(O[Si](C)(C)C(C)(C)C)C[C@@]45C)[C@H]2C[C@H]1CC3=O
InChIInChI=1S/C26H42O2Si/c1-17-15-25-10-9-19-23(5,20(25)13-18(17)14-21(25)27)11-12-26(16-24(19,26)6)28-29(7,8)22(2,3)4/h15,18-20H,9-14,16H2,1-8H3/t18-,19+,20+,23-,24-,25+,26+/m0/s1
InChIKeyBMSCLQBHLIWWDM-PSGIFZTMSA-N
MW414.71 g/mol
LogP6.91
Rot. Bonds2

About (1R,4R,5S,7R,10S,11R,13S)-7-[tert-butyl(dimethyl)silyl]oxy-5,10,17-trimethylpentacyclo[11.2.2.01,11.04,10.05,7]heptadec-16-en-15-one

(1R,4R,5S,7R,10S,11R,13S)-7-[tert-butyl(dimethyl)silyl]oxy-5,10,17-trimethylpentacyclo[11.2.2.01,11.04,10.05,7]heptadec-16-en-15-one (PubChem CID 11362003) has the molecular formula C26H42O2Si and a molecular weight of 414.71 g/mol. Its IUPAC name is (1R,4R,5S,7R,10S,11R,13S)-7-[tert-butyl(dimethyl)silyl]oxy-5,10,17-trimethylpentacyclo[11.2.2.01,11.04,10.05,7]heptadec-16-en-15-one.

Molecular Properties

Compound Name(1R,4R,5S,7R,10S,11R,13S)-7-[tert-butyl(dimethyl)silyl]oxy-5,10,17-trimethylpentacyclo[11.2.2.01,11.04,10.05,7]heptadec-16-en-15-one
PubChem CID11362003
Molecular FormulaC26H42O2Si
Molecular Weight414.71 g/mol
Exact Mass414.30
IUPAC Name(1R,4R,5S,7R,10S,11R,13S)-7-[tert-butyl(dimethyl)silyl]oxy-5,10,17-trimethylpentacyclo[11.2.2.01,11.04,10.05,7]heptadec-16-en-15-one
SMILESCC1=C[C@]23CC[C@@H]4[C@](C)(CC[C@@]5(O[Si](C)(C)C(C)(C)C)C[C@@]45C)[C@H]2C[C@H]1CC3=O
InChIInChI=1S/C26H42O2Si/c1-17-15-25-10-9-19-23(5,20(25)13-18(17)14-21(25)27)11-12-26(16-24(19,26)6)28-29(7,8)22(2,3)4/h15,18-20H,9-14,16H2,1-8H3/t18-,19+,20+,23-,24-,25+,26+/m0/s1
InChIKeyBMSCLQBHLIWWDM-PSGIFZTMSA-N
XLogP6.91
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 ≤ 56.91
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,5S,7R,10S,11R,13S)-7-[tert-butyl(dimethyl)silyl]oxy-5,10,17-trimethylpentacyclo[11.2.2.01,11.04,10.05,7]heptadec-16-en-15-one?
The IUPAC name of (1R,4R,5S,7R,10S,11R,13S)-7-[tert-butyl(dimethyl)silyl]oxy-5,10,17-trimethylpentacyclo[11.2.2.01,11.04,10.05,7]heptadec-16-en-15-one (CID 11362003) is (1R,4R,5S,7R,10S,11R,13S)-7-[tert-butyl(dimethyl)silyl]oxy-5,10,17-trimethylpentacyclo[11.2.2.01,11.04,10.05,7]heptadec-16-en-15-one.
What is the SMILES notation for (1R,4R,5S,7R,10S,11R,13S)-7-[tert-butyl(dimethyl)silyl]oxy-5,10,17-trimethylpentacyclo[11.2.2.01,11.04,10.05,7]heptadec-16-en-15-one?
The canonical SMILES for (1R,4R,5S,7R,10S,11R,13S)-7-[tert-butyl(dimethyl)silyl]oxy-5,10,17-trimethylpentacyclo[11.2.2.01,11.04,10.05,7]heptadec-16-en-15-one is CC1=C[C@]23CC[C@@H]4[C@](C)(CC[C@@]5(O[Si](C)(C)C(C)(C)C)C[C@@]45C)[C@H]2C[C@H]1CC3=O.
What is the InChIKey of (1R,4R,5S,7R,10S,11R,13S)-7-[tert-butyl(dimethyl)silyl]oxy-5,10,17-trimethylpentacyclo[11.2.2.01,11.04,10.05,7]heptadec-16-en-15-one?
The InChIKey is BMSCLQBHLIWWDM-PSGIFZTMSA-N. The full InChI is InChI=1S/C26H42O2Si/c1-17-15-25-10-9-19-23(5,20(25)13-18(17)14-21(25)27)11-12-26(16-24(19,26)6)28-29(7,8)22(2,3)4/h15,18-20H,9-14,16H2,1-8H3/t18-,19+,20+,23-,24-,25+,26+/m0/s1.
What are the key properties of (1R,4R,5S,7R,10S,11R,13S)-7-[tert-butyl(dimethyl)silyl]oxy-5,10,17-trimethylpentacyclo[11.2.2.01,11.04,10.05,7]heptadec-16-en-15-one?
(1R,4R,5S,7R,10S,11R,13S)-7-[tert-butyl(dimethyl)silyl]oxy-5,10,17-trimethylpentacyclo[11.2.2.01,11.04,10.05,7]heptadec-16-en-15-one has a molecular weight of 414.71 g/mol, XLogP of 6.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S,7R,10S,11R,13S)-7-[tert-butyl(dimethyl)silyl]oxy-5,10,17-trimethylpentacyclo[11.2.2.01,11.04,10.05,7]heptadec-16-en-15-one is sourced from PubChem (CID 11362003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).