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

C18H22O4 — CID 11822789

IUPAC(1S,4R,8S,12R,13R)-1-phenyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESc1ccc([C@@]23CC[C@H]4CCC[C@H]5CCO[C@H](O2)[C@@]45OO3)cc1
InChIInChI=1S/C18H22O4/c1-2-5-13(6-3-1)17-11-9-14-7-4-8-15-10-12-19-16(20-17)18(14,15)22-21-17/h1-3,5-6,14-16H,4,7-12H2/t14-,15+,16-,17+,18-/m1/s1
InChIKeyCMBYLYDIFAPECO-MDMSPXHWSA-N
MW302.37 g/mol
LogP3.51
Rot. Bonds1

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

(1S,4R,8S,12R,13R)-1-phenyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 11822789) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is (1S,4R,8S,12R,13R)-1-phenyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

Compound Name(1S,4R,8S,12R,13R)-1-phenyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
PubChem CID11822789
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name(1S,4R,8S,12R,13R)-1-phenyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESc1ccc([C@@]23CC[C@H]4CCC[C@H]5CCO[C@H](O2)[C@@]45OO3)cc1
InChIInChI=1S/C18H22O4/c1-2-5-13(6-3-1)17-11-9-14-7-4-8-15-10-12-19-16(20-17)18(14,15)22-21-17/h1-3,5-6,14-16H,4,7-12H2/t14-,15+,16-,17+,18-/m1/s1
InChIKeyCMBYLYDIFAPECO-MDMSPXHWSA-N
XLogP3.51
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,8S,12R,13R)-1-phenyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The IUPAC name of (1S,4R,8S,12R,13R)-1-phenyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 11822789) is (1S,4R,8S,12R,13R)-1-phenyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.
What is the SMILES notation for (1S,4R,8S,12R,13R)-1-phenyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The canonical SMILES for (1S,4R,8S,12R,13R)-1-phenyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is c1ccc([C@@]23CC[C@H]4CCC[C@H]5CCO[C@H](O2)[C@@]45OO3)cc1.
What is the InChIKey of (1S,4R,8S,12R,13R)-1-phenyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The InChIKey is CMBYLYDIFAPECO-MDMSPXHWSA-N. The full InChI is InChI=1S/C18H22O4/c1-2-5-13(6-3-1)17-11-9-14-7-4-8-15-10-12-19-16(20-17)18(14,15)22-21-17/h1-3,5-6,14-16H,4,7-12H2/t14-,15+,16-,17+,18-/m1/s1.
What are the key properties of (1S,4R,8S,12R,13R)-1-phenyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
(1S,4R,8S,12R,13R)-1-phenyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 302.37 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8S,12R,13R)-1-phenyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 11822789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).