(1S,12R,15R)-15-propan-2-yl-14-trimethylsilyloxybicyclo[10.2.1]pentadec-13-en-3-one

C21H38O2Si — CID 23243442

IUPAC(1S,12R,15R)-15-propan-2-yl-14-trimethylsilyloxybicyclo[10.2.1]pentadec-13-en-3-one
SMILESCC(C)[C@@H]1[C@@H]2C=C(O[Si](C)(C)C)[C@H]1CC(=O)CCCCCCCC2
InChIInChI=1S/C21H38O2Si/c1-16(2)21-17-12-10-8-6-7-9-11-13-18(22)15-19(21)20(14-17)23-24(3,4)5/h14,16-17,19,21H,6-13,15H2,1-5H3/t17-,19+,21+/m0/s1
InChIKeyBCADEUYPHCTQAW-FBBABVLZSA-N
MW350.62 g/mol
LogP6.33
Rot. Bonds3

About (1S,12R,15R)-15-propan-2-yl-14-trimethylsilyloxybicyclo[10.2.1]pentadec-13-en-3-one

(1S,12R,15R)-15-propan-2-yl-14-trimethylsilyloxybicyclo[10.2.1]pentadec-13-en-3-one (PubChem CID 23243442) has the molecular formula C21H38O2Si and a molecular weight of 350.62 g/mol. Its IUPAC name is (1S,12R,15R)-15-propan-2-yl-14-trimethylsilyloxybicyclo[10.2.1]pentadec-13-en-3-one.

Molecular Properties

Compound Name(1S,12R,15R)-15-propan-2-yl-14-trimethylsilyloxybicyclo[10.2.1]pentadec-13-en-3-one
PubChem CID23243442
Molecular FormulaC21H38O2Si
Molecular Weight350.62 g/mol
Exact Mass350.26
IUPAC Name(1S,12R,15R)-15-propan-2-yl-14-trimethylsilyloxybicyclo[10.2.1]pentadec-13-en-3-one
SMILESCC(C)[C@@H]1[C@@H]2C=C(O[Si](C)(C)C)[C@H]1CC(=O)CCCCCCCC2
InChIInChI=1S/C21H38O2Si/c1-16(2)21-17-12-10-8-6-7-9-11-13-18(22)15-19(21)20(14-17)23-24(3,4)5/h14,16-17,19,21H,6-13,15H2,1-5H3/t17-,19+,21+/m0/s1
InChIKeyBCADEUYPHCTQAW-FBBABVLZSA-N
XLogP6.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.62
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,12R,15R)-15-propan-2-yl-14-trimethylsilyloxybicyclo[10.2.1]pentadec-13-en-3-one?
The IUPAC name of (1S,12R,15R)-15-propan-2-yl-14-trimethylsilyloxybicyclo[10.2.1]pentadec-13-en-3-one (CID 23243442) is (1S,12R,15R)-15-propan-2-yl-14-trimethylsilyloxybicyclo[10.2.1]pentadec-13-en-3-one.
What is the SMILES notation for (1S,12R,15R)-15-propan-2-yl-14-trimethylsilyloxybicyclo[10.2.1]pentadec-13-en-3-one?
The canonical SMILES for (1S,12R,15R)-15-propan-2-yl-14-trimethylsilyloxybicyclo[10.2.1]pentadec-13-en-3-one is CC(C)[C@@H]1[C@@H]2C=C(O[Si](C)(C)C)[C@H]1CC(=O)CCCCCCCC2.
What is the InChIKey of (1S,12R,15R)-15-propan-2-yl-14-trimethylsilyloxybicyclo[10.2.1]pentadec-13-en-3-one?
The InChIKey is BCADEUYPHCTQAW-FBBABVLZSA-N. The full InChI is InChI=1S/C21H38O2Si/c1-16(2)21-17-12-10-8-6-7-9-11-13-18(22)15-19(21)20(14-17)23-24(3,4)5/h14,16-17,19,21H,6-13,15H2,1-5H3/t17-,19+,21+/m0/s1.
What are the key properties of (1S,12R,15R)-15-propan-2-yl-14-trimethylsilyloxybicyclo[10.2.1]pentadec-13-en-3-one?
(1S,12R,15R)-15-propan-2-yl-14-trimethylsilyloxybicyclo[10.2.1]pentadec-13-en-3-one has a molecular weight of 350.62 g/mol, XLogP of 6.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12R,15R)-15-propan-2-yl-14-trimethylsilyloxybicyclo[10.2.1]pentadec-13-en-3-one is sourced from PubChem (CID 23243442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).