(1S,4S,5R,8S,9R,12R,13R)-1,5-dimethyl-9-(3-phenylpropyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

C23H32O4 — CID 10022181

IUPAC(1S,4S,5R,8S,9R,12R,13R)-1,5-dimethyl-9-(3-phenylpropyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC[C@@H]1CC[C@H]2[C@@H](CCCc3ccccc3)CO[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C23H32O4/c1-16-11-12-20-18(10-6-9-17-7-4-3-5-8-17)15-24-21-23(20)19(16)13-14-22(2,25-21)26-27-23/h3-5,7-8,16,18-21H,6,9-15H2,1-2H3/t16-,18+,19+,20+,21-,22+,23-/m1/s1
InChIKeyJEYREVQJWDNMSE-LVYCEBOYSA-N
MW372.51 g/mol
LogP4.87
Rot. Bonds4

About (1S,4S,5R,8S,9R,12R,13R)-1,5-dimethyl-9-(3-phenylpropyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

(1S,4S,5R,8S,9R,12R,13R)-1,5-dimethyl-9-(3-phenylpropyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 10022181) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is (1S,4S,5R,8S,9R,12R,13R)-1,5-dimethyl-9-(3-phenylpropyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

Compound Name(1S,4S,5R,8S,9R,12R,13R)-1,5-dimethyl-9-(3-phenylpropyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
PubChem CID10022181
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name(1S,4S,5R,8S,9R,12R,13R)-1,5-dimethyl-9-(3-phenylpropyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC[C@@H]1CC[C@H]2[C@@H](CCCc3ccccc3)CO[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C23H32O4/c1-16-11-12-20-18(10-6-9-17-7-4-3-5-8-17)15-24-21-23(20)19(16)13-14-22(2,25-21)26-27-23/h3-5,7-8,16,18-21H,6,9-15H2,1-2H3/t16-,18+,19+,20+,21-,22+,23-/m1/s1
InChIKeyJEYREVQJWDNMSE-LVYCEBOYSA-N
XLogP4.87
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,8S,9R,12R,13R)-1,5-dimethyl-9-(3-phenylpropyl)-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,9R,12R,13R)-1,5-dimethyl-9-(3-phenylpropyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The IUPAC name of (1S,4S,5R,8S,9R,12R,13R)-1,5-dimethyl-9-(3-phenylpropyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 10022181) is (1S,4S,5R,8S,9R,12R,13R)-1,5-dimethyl-9-(3-phenylpropyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.
What is the SMILES notation for (1S,4S,5R,8S,9R,12R,13R)-1,5-dimethyl-9-(3-phenylpropyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The canonical SMILES for (1S,4S,5R,8S,9R,12R,13R)-1,5-dimethyl-9-(3-phenylpropyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is C[C@@H]1CC[C@H]2[C@@H](CCCc3ccccc3)CO[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4.
What is the InChIKey of (1S,4S,5R,8S,9R,12R,13R)-1,5-dimethyl-9-(3-phenylpropyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The InChIKey is JEYREVQJWDNMSE-LVYCEBOYSA-N. The full InChI is InChI=1S/C23H32O4/c1-16-11-12-20-18(10-6-9-17-7-4-3-5-8-17)15-24-21-23(20)19(16)13-14-22(2,25-21)26-27-23/h3-5,7-8,16,18-21H,6,9-15H2,1-2H3/t16-,18+,19+,20+,21-,22+,23-/m1/s1.
What are the key properties of (1S,4S,5R,8S,9R,12R,13R)-1,5-dimethyl-9-(3-phenylpropyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
(1S,4S,5R,8S,9R,12R,13R)-1,5-dimethyl-9-(3-phenylpropyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 372.51 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,8S,9R,12R,13R)-1,5-dimethyl-9-(3-phenylpropyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 10022181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).