(1S,4S,5R,8S,12R,13S)-5-methyl-1-(2-phenylethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

C21H28O4 — CID 10521383

IUPAC(1S,4S,5R,8S,12R,13S)-5-methyl-1-(2-phenylethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC[C@@H]1CC[C@H]2CCO[C@@H]3O[C@@]4(CCc5ccccc5)CC[C@@H]1[C@@]23OO4
InChIInChI=1S/C21H28O4/c1-15-7-8-17-11-14-22-19-21(17)18(15)10-13-20(23-19,24-25-21)12-9-16-5-3-2-4-6-16/h2-6,15,17-19H,7-14H2,1H3/t15-,17+,18+,19-,20-,21+/m1/s1
InChIKeyGNMPJEQAJJPREJ-RPFUTYDWSA-N
MW344.45 g/mol
LogP4.24
Rot. Bonds3

About (1S,4S,5R,8S,12R,13S)-5-methyl-1-(2-phenylethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

(1S,4S,5R,8S,12R,13S)-5-methyl-1-(2-phenylethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 10521383) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (1S,4S,5R,8S,12R,13S)-5-methyl-1-(2-phenylethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

Compound Name(1S,4S,5R,8S,12R,13S)-5-methyl-1-(2-phenylethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
PubChem CID10521383
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name(1S,4S,5R,8S,12R,13S)-5-methyl-1-(2-phenylethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC[C@@H]1CC[C@H]2CCO[C@@H]3O[C@@]4(CCc5ccccc5)CC[C@@H]1[C@@]23OO4
InChIInChI=1S/C21H28O4/c1-15-7-8-17-11-14-22-19-21(17)18(15)10-13-20(23-19,24-25-21)12-9-16-5-3-2-4-6-16/h2-6,15,17-19H,7-14H2,1H3/t15-,17+,18+,19-,20-,21+/m1/s1
InChIKeyGNMPJEQAJJPREJ-RPFUTYDWSA-N
XLogP4.24
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,8S,12R,13S)-5-methyl-1-(2-phenylethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8S,12R,13S)-5-methyl-1-(2-phenylethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The IUPAC name of (1S,4S,5R,8S,12R,13S)-5-methyl-1-(2-phenylethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 10521383) is (1S,4S,5R,8S,12R,13S)-5-methyl-1-(2-phenylethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.
What is the SMILES notation for (1S,4S,5R,8S,12R,13S)-5-methyl-1-(2-phenylethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The canonical SMILES for (1S,4S,5R,8S,12R,13S)-5-methyl-1-(2-phenylethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is C[C@@H]1CC[C@H]2CCO[C@@H]3O[C@@]4(CCc5ccccc5)CC[C@@H]1[C@@]23OO4.
What is the InChIKey of (1S,4S,5R,8S,12R,13S)-5-methyl-1-(2-phenylethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The InChIKey is GNMPJEQAJJPREJ-RPFUTYDWSA-N. The full InChI is InChI=1S/C21H28O4/c1-15-7-8-17-11-14-22-19-21(17)18(15)10-13-20(23-19,24-25-21)12-9-16-5-3-2-4-6-16/h2-6,15,17-19H,7-14H2,1H3/t15-,17+,18+,19-,20-,21+/m1/s1.
What are the key properties of (1S,4S,5R,8S,12R,13S)-5-methyl-1-(2-phenylethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
(1S,4S,5R,8S,12R,13S)-5-methyl-1-(2-phenylethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 344.45 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,8S,12R,13S)-5-methyl-1-(2-phenylethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 10521383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).