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

C21H27BrO5 — CID 44576227

IUPAC(1S,4S,5R,8S,9R,10S,12R,13R)-10-(4-bromophenoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC[C@H]1[C@@H](Oc2ccc(Br)cc2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C21H27BrO5/c1-12-4-9-17-13(2)18(23-15-7-5-14(22)6-8-15)24-19-21(17)16(12)10-11-20(3,25-19)26-27-21/h5-8,12-13,16-19H,4,9-11H2,1-3H3/t12-,13-,16+,17+,18+,19-,20+,21-/m1/s1
InChIKeyUCRQHPZUGQHAGT-DLJUDYGDSA-N
MW439.35 g/mol
LogP5.04
Rot. Bonds2

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

(1S,4S,5R,8S,9R,10S,12R,13R)-10-(4-bromophenoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 44576227) has the molecular formula C21H27BrO5 and a molecular weight of 439.35 g/mol. Its IUPAC name is (1S,4S,5R,8S,9R,10S,12R,13R)-10-(4-bromophenoxy)-1,5,9-trimethyl-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)-10-(4-bromophenoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
PubChem CID44576227
Molecular FormulaC21H27BrO5
Molecular Weight439.35 g/mol
Exact Mass438.10
IUPAC Name(1S,4S,5R,8S,9R,10S,12R,13R)-10-(4-bromophenoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC[C@H]1[C@@H](Oc2ccc(Br)cc2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C21H27BrO5/c1-12-4-9-17-13(2)18(23-15-7-5-14(22)6-8-15)24-19-21(17)16(12)10-11-20(3,25-19)26-27-21/h5-8,12-13,16-19H,4,9-11H2,1-3H3/t12-,13-,16+,17+,18+,19-,20+,21-/m1/s1
InChIKeyUCRQHPZUGQHAGT-DLJUDYGDSA-N
XLogP5.04
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.35
LogP ≤ 55.04
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)-10-(4-bromophenoxy)-1,5,9-trimethyl-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)-10-(4-bromophenoxy)-1,5,9-trimethyl-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)-10-(4-bromophenoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 44576227) is (1S,4S,5R,8S,9R,10S,12R,13R)-10-(4-bromophenoxy)-1,5,9-trimethyl-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)-10-(4-bromophenoxy)-1,5,9-trimethyl-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)-10-(4-bromophenoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is C[C@H]1[C@@H](Oc2ccc(Br)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)-10-(4-bromophenoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The InChIKey is UCRQHPZUGQHAGT-DLJUDYGDSA-N. The full InChI is InChI=1S/C21H27BrO5/c1-12-4-9-17-13(2)18(23-15-7-5-14(22)6-8-15)24-19-21(17)16(12)10-11-20(3,25-19)26-27-21/h5-8,12-13,16-19H,4,9-11H2,1-3H3/t12-,13-,16+,17+,18+,19-,20+,21-/m1/s1.
What are the key properties of (1S,4S,5R,8S,9R,10S,12R,13R)-10-(4-bromophenoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
(1S,4S,5R,8S,9R,10S,12R,13R)-10-(4-bromophenoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 439.35 g/mol, XLogP of 5.04, 2 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)-10-(4-bromophenoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 44576227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).