(1S,11R,14S)-1-hydroxy-14-methylbicyclo[9.4.0]pentadecan-12-one

C16H28O2 — CID 45380105

IUPAC(1S,11R,14S)-1-hydroxy-14-methylbicyclo[9.4.0]pentadecan-12-one
SMILESC[C@@H]1CC(=O)[C@@H]2CCCCCCCCC[C@]2(O)C1
InChIInChI=1S/C16H28O2/c1-13-11-15(17)14-9-7-5-3-2-4-6-8-10-16(14,18)12-13/h13-14,18H,2-12H2,1H3/t13-,14+,16+/m1/s1
InChIKeyZOQKJJARFMPQNC-YCPHGPKFSA-N
MW252.40 g/mol
LogP3.86
Rot. Bonds

About (1S,11R,14S)-1-hydroxy-14-methylbicyclo[9.4.0]pentadecan-12-one

(1S,11R,14S)-1-hydroxy-14-methylbicyclo[9.4.0]pentadecan-12-one (PubChem CID 45380105) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is (1S,11R,14S)-1-hydroxy-14-methylbicyclo[9.4.0]pentadecan-12-one.

Molecular Properties

Compound Name(1S,11R,14S)-1-hydroxy-14-methylbicyclo[9.4.0]pentadecan-12-one
PubChem CID45380105
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name(1S,11R,14S)-1-hydroxy-14-methylbicyclo[9.4.0]pentadecan-12-one
SMILESC[C@@H]1CC(=O)[C@@H]2CCCCCCCCC[C@]2(O)C1
InChIInChI=1S/C16H28O2/c1-13-11-15(17)14-9-7-5-3-2-4-6-8-10-16(14,18)12-13/h13-14,18H,2-12H2,1H3/t13-,14+,16+/m1/s1
InChIKeyZOQKJJARFMPQNC-YCPHGPKFSA-N
XLogP3.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,11R,14S)-1-hydroxy-14-methylbicyclo[9.4.0]pentadecan-12-one?
The IUPAC name of (1S,11R,14S)-1-hydroxy-14-methylbicyclo[9.4.0]pentadecan-12-one (CID 45380105) is (1S,11R,14S)-1-hydroxy-14-methylbicyclo[9.4.0]pentadecan-12-one.
What is the SMILES notation for (1S,11R,14S)-1-hydroxy-14-methylbicyclo[9.4.0]pentadecan-12-one?
The canonical SMILES for (1S,11R,14S)-1-hydroxy-14-methylbicyclo[9.4.0]pentadecan-12-one is C[C@@H]1CC(=O)[C@@H]2CCCCCCCCC[C@]2(O)C1.
What is the InChIKey of (1S,11R,14S)-1-hydroxy-14-methylbicyclo[9.4.0]pentadecan-12-one?
The InChIKey is ZOQKJJARFMPQNC-YCPHGPKFSA-N. The full InChI is InChI=1S/C16H28O2/c1-13-11-15(17)14-9-7-5-3-2-4-6-8-10-16(14,18)12-13/h13-14,18H,2-12H2,1H3/t13-,14+,16+/m1/s1.
What are the key properties of (1S,11R,14S)-1-hydroxy-14-methylbicyclo[9.4.0]pentadecan-12-one?
(1S,11R,14S)-1-hydroxy-14-methylbicyclo[9.4.0]pentadecan-12-one has a molecular weight of 252.40 g/mol, XLogP of 3.86, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R,14S)-1-hydroxy-14-methylbicyclo[9.4.0]pentadecan-12-one is sourced from PubChem (CID 45380105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).