cis-(4R,14S)-4-hydroxy-3,3,14-trimethyl-oxacyclotetradecan-2-one

C16H30O3 — CID 10378456

IUPACcis-(4R,14S)-4-hydroxy-3,3,14-trimethyl-oxacyclotetradecan-2-one
SMILESC[C@H]1CCCCCCCCC[C@@H](O)C(C)(C)C(=O)O1
InChIInChI=1S/C16H30O3/c1-13-11-9-7-5-4-6-8-10-12-14(17)16(2,3)15(18)19-13/h13-14,17H,4-12H2,1-3H3/t13-,14+/m0/s1
InChIKeyXTSHTTRFPFFOPH-UONOGXRCSA-N
MW270.41 g/mol
LogP3.83
Rot. Bonds

About cis-(4R,14S)-4-hydroxy-3,3,14-trimethyl-oxacyclotetradecan-2-one

cis-(4R,14S)-4-hydroxy-3,3,14-trimethyl-oxacyclotetradecan-2-one (PubChem CID 10378456) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is cis-(4R,14S)-4-hydroxy-3,3,14-trimethyl-oxacyclotetradecan-2-one.

Molecular Properties

Compound Namecis-(4R,14S)-4-hydroxy-3,3,14-trimethyl-oxacyclotetradecan-2-one
PubChem CID10378456
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Namecis-(4R,14S)-4-hydroxy-3,3,14-trimethyl-oxacyclotetradecan-2-one
SMILESC[C@H]1CCCCCCCCC[C@@H](O)C(C)(C)C(=O)O1
InChIInChI=1S/C16H30O3/c1-13-11-9-7-5-4-6-8-10-12-14(17)16(2,3)15(18)19-13/h13-14,17H,4-12H2,1-3H3/t13-,14+/m0/s1
InChIKeyXTSHTTRFPFFOPH-UONOGXRCSA-N
XLogP3.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(4R,14S)-4-hydroxy-3,3,14-trimethyl-oxacyclotetradecan-2-one?
The IUPAC name of cis-(4R,14S)-4-hydroxy-3,3,14-trimethyl-oxacyclotetradecan-2-one (CID 10378456) is cis-(4R,14S)-4-hydroxy-3,3,14-trimethyl-oxacyclotetradecan-2-one.
What is the SMILES notation for cis-(4R,14S)-4-hydroxy-3,3,14-trimethyl-oxacyclotetradecan-2-one?
The canonical SMILES for cis-(4R,14S)-4-hydroxy-3,3,14-trimethyl-oxacyclotetradecan-2-one is C[C@H]1CCCCCCCCC[C@@H](O)C(C)(C)C(=O)O1.
What is the InChIKey of cis-(4R,14S)-4-hydroxy-3,3,14-trimethyl-oxacyclotetradecan-2-one?
The InChIKey is XTSHTTRFPFFOPH-UONOGXRCSA-N. The full InChI is InChI=1S/C16H30O3/c1-13-11-9-7-5-4-6-8-10-12-14(17)16(2,3)15(18)19-13/h13-14,17H,4-12H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of cis-(4R,14S)-4-hydroxy-3,3,14-trimethyl-oxacyclotetradecan-2-one?
cis-(4R,14S)-4-hydroxy-3,3,14-trimethyl-oxacyclotetradecan-2-one has a molecular weight of 270.41 g/mol, XLogP of 3.83, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(4R,14S)-4-hydroxy-3,3,14-trimethyl-oxacyclotetradecan-2-one is sourced from PubChem (CID 10378456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).