(1R,3S,8R,11R,14R)-14-bromo-1,13,13-trimethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecane

C16H27BrO3 — CID 102295948

IUPAC(1R,3S,8R,11R,14R)-14-bromo-1,13,13-trimethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecane
SMILESCC1(C)O[C@@H]2CC[C@H]3OCCC[C@@H]3O[C@]2(C)CC[C@H]1Br
InChIInChI=1S/C16H27BrO3/c1-15(2)13(17)8-9-16(3)14(20-15)7-6-11-12(19-16)5-4-10-18-11/h11-14H,4-10H2,1-3H3/t11-,12+,13-,14-,16-/m1/s1
InChIKeyIPLCOFHFWYAIDR-JTTNIQEDSA-N
MW347.29 g/mol
LogP3.82
Rot. Bonds

About (1R,3S,8R,11R,14R)-14-bromo-1,13,13-trimethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecane

(1R,3S,8R,11R,14R)-14-bromo-1,13,13-trimethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecane (PubChem CID 102295948) has the molecular formula C16H27BrO3 and a molecular weight of 347.29 g/mol. Its IUPAC name is (1R,3S,8R,11R,14R)-14-bromo-1,13,13-trimethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecane.

Molecular Properties

Compound Name(1R,3S,8R,11R,14R)-14-bromo-1,13,13-trimethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecane
PubChem CID102295948
Molecular FormulaC16H27BrO3
Molecular Weight347.29 g/mol
Exact Mass346.11
IUPAC Name(1R,3S,8R,11R,14R)-14-bromo-1,13,13-trimethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecane
SMILESCC1(C)O[C@@H]2CC[C@H]3OCCC[C@@H]3O[C@]2(C)CC[C@H]1Br
InChIInChI=1S/C16H27BrO3/c1-15(2)13(17)8-9-16(3)14(20-15)7-6-11-12(19-16)5-4-10-18-11/h11-14H,4-10H2,1-3H3/t11-,12+,13-,14-,16-/m1/s1
InChIKeyIPLCOFHFWYAIDR-JTTNIQEDSA-N
XLogP3.82
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,8R,11R,14R)-14-bromo-1,13,13-trimethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecane?
The IUPAC name of (1R,3S,8R,11R,14R)-14-bromo-1,13,13-trimethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecane (CID 102295948) is (1R,3S,8R,11R,14R)-14-bromo-1,13,13-trimethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecane.
What is the SMILES notation for (1R,3S,8R,11R,14R)-14-bromo-1,13,13-trimethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecane?
The canonical SMILES for (1R,3S,8R,11R,14R)-14-bromo-1,13,13-trimethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecane is CC1(C)O[C@@H]2CC[C@H]3OCCC[C@@H]3O[C@]2(C)CC[C@H]1Br.
What is the InChIKey of (1R,3S,8R,11R,14R)-14-bromo-1,13,13-trimethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecane?
The InChIKey is IPLCOFHFWYAIDR-JTTNIQEDSA-N. The full InChI is InChI=1S/C16H27BrO3/c1-15(2)13(17)8-9-16(3)14(20-15)7-6-11-12(19-16)5-4-10-18-11/h11-14H,4-10H2,1-3H3/t11-,12+,13-,14-,16-/m1/s1.
What are the key properties of (1R,3S,8R,11R,14R)-14-bromo-1,13,13-trimethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecane?
(1R,3S,8R,11R,14R)-14-bromo-1,13,13-trimethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecane has a molecular weight of 347.29 g/mol, XLogP of 3.82, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,8R,11R,14R)-14-bromo-1,13,13-trimethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecane is sourced from PubChem (CID 102295948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).