(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(4-naphthalen-1-ylphenoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

C31H34O5 — CID 73354375

IUPAC(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(4-naphthalen-1-ylphenoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC[C@H]1[C@@H](Oc2ccc(-c3cccc4ccccc34)cc2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C31H34O5/c1-19-11-16-27-20(2)28(33-29-31(27)26(19)17-18-30(3,34-29)35-36-31)32-23-14-12-22(13-15-23)25-10-6-8-21-7-4-5-9-24(21)25/h4-10,12-15,19-20,26-29H,11,16-18H2,1-3H3/t19-,20-,26+,27+,28+,29-,30+,31-/m1/s1
InChIKeySJCYSZQOHYQIBP-LXYZELFYSA-N
MW486.61 g/mol
LogP7.09
Rot. Bonds3

About (1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(4-naphthalen-1-ylphenoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(4-naphthalen-1-ylphenoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 73354375) has the molecular formula C31H34O5 and a molecular weight of 486.61 g/mol. Its IUPAC name is (1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(4-naphthalen-1-ylphenoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

Compound Name(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(4-naphthalen-1-ylphenoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
PubChem CID73354375
Molecular FormulaC31H34O5
Molecular Weight486.61 g/mol
Exact Mass486.24
IUPAC Name(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(4-naphthalen-1-ylphenoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC[C@H]1[C@@H](Oc2ccc(-c3cccc4ccccc34)cc2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C31H34O5/c1-19-11-16-27-20(2)28(33-29-31(27)26(19)17-18-30(3,34-29)35-36-31)32-23-14-12-22(13-15-23)25-10-6-8-21-7-4-5-9-24(21)25/h4-10,12-15,19-20,26-29H,11,16-18H2,1-3H3/t19-,20-,26+,27+,28+,29-,30+,31-/m1/s1
InChIKeySJCYSZQOHYQIBP-LXYZELFYSA-N
XLogP7.09
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(4-naphthalen-1-ylphenoxy)-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,10S,12R,13R)-1,5,9-trimethyl-10-(4-naphthalen-1-ylphenoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The IUPAC name of (1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(4-naphthalen-1-ylphenoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 73354375) is (1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(4-naphthalen-1-ylphenoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.
What is the SMILES notation for (1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(4-naphthalen-1-ylphenoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The canonical SMILES for (1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(4-naphthalen-1-ylphenoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is C[C@H]1[C@@H](Oc2ccc(-c3cccc4ccccc34)cc2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of (1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(4-naphthalen-1-ylphenoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The InChIKey is SJCYSZQOHYQIBP-LXYZELFYSA-N. The full InChI is InChI=1S/C31H34O5/c1-19-11-16-27-20(2)28(33-29-31(27)26(19)17-18-30(3,34-29)35-36-31)32-23-14-12-22(13-15-23)25-10-6-8-21-7-4-5-9-24(21)25/h4-10,12-15,19-20,26-29H,11,16-18H2,1-3H3/t19-,20-,26+,27+,28+,29-,30+,31-/m1/s1.
What are the key properties of (1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(4-naphthalen-1-ylphenoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(4-naphthalen-1-ylphenoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 486.61 g/mol, XLogP of 7.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(4-naphthalen-1-ylphenoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 73354375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).