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

C23H32O4 — CID 10809308

IUPAC(1R,4S,5R,8S,12R,13S)-5-methyl-1-(4-phenylbutyl)-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(CCCCc5ccccc5)CC[C@@H]1[C@@]23OO4
InChIInChI=1S/C23H32O4/c1-17-10-11-19-13-16-24-21-23(19)20(17)12-15-22(25-21,26-27-23)14-6-5-9-18-7-3-2-4-8-18/h2-4,7-8,17,19-21H,5-6,9-16H2,1H3/t17-,19+,20+,21-,22-,23+/m1/s1
InChIKeyKQRWFKXRJIUUEU-ARQYYYJSSA-N
MW372.51 g/mol
LogP5.02
Rot. Bonds5

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

(1R,4S,5R,8S,12R,13S)-5-methyl-1-(4-phenylbutyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 10809308) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is (1R,4S,5R,8S,12R,13S)-5-methyl-1-(4-phenylbutyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

Compound Name(1R,4S,5R,8S,12R,13S)-5-methyl-1-(4-phenylbutyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
PubChem CID10809308
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name(1R,4S,5R,8S,12R,13S)-5-methyl-1-(4-phenylbutyl)-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(CCCCc5ccccc5)CC[C@@H]1[C@@]23OO4
InChIInChI=1S/C23H32O4/c1-17-10-11-19-13-16-24-21-23(19)20(17)12-15-22(25-21,26-27-23)14-6-5-9-18-7-3-2-4-8-18/h2-4,7-8,17,19-21H,5-6,9-16H2,1H3/t17-,19+,20+,21-,22-,23+/m1/s1
InChIKeyKQRWFKXRJIUUEU-ARQYYYJSSA-N
XLogP5.02
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,8S,12R,13S)-5-methyl-1-(4-phenylbutyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The IUPAC name of (1R,4S,5R,8S,12R,13S)-5-methyl-1-(4-phenylbutyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 10809308) is (1R,4S,5R,8S,12R,13S)-5-methyl-1-(4-phenylbutyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.
What is the SMILES notation for (1R,4S,5R,8S,12R,13S)-5-methyl-1-(4-phenylbutyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The canonical SMILES for (1R,4S,5R,8S,12R,13S)-5-methyl-1-(4-phenylbutyl)-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(CCCCc5ccccc5)CC[C@@H]1[C@@]23OO4.
What is the InChIKey of (1R,4S,5R,8S,12R,13S)-5-methyl-1-(4-phenylbutyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The InChIKey is KQRWFKXRJIUUEU-ARQYYYJSSA-N. The full InChI is InChI=1S/C23H32O4/c1-17-10-11-19-13-16-24-21-23(19)20(17)12-15-22(25-21,26-27-23)14-6-5-9-18-7-3-2-4-8-18/h2-4,7-8,17,19-21H,5-6,9-16H2,1H3/t17-,19+,20+,21-,22-,23+/m1/s1.
What are the key properties of (1R,4S,5R,8S,12R,13S)-5-methyl-1-(4-phenylbutyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
(1R,4S,5R,8S,12R,13S)-5-methyl-1-(4-phenylbutyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 372.51 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,8S,12R,13S)-5-methyl-1-(4-phenylbutyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 10809308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).