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

C17H29BrO3 — CID 135068603

IUPAC(1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecane
SMILESCC1(C)O[C@@H]2CC[C@@]3(C)OCCC[C@@H]3O[C@@]2(C)CCC1Br
InChIInChI=1S/C17H29BrO3/c1-15(2)12(18)7-9-17(4)14(20-15)8-10-16(3)13(21-17)6-5-11-19-16/h12-14H,5-11H2,1-4H3/t12?,13-,14+,16+,17-/m0/s1
InChIKeyUMVBEUYYLVPEJO-LPCNQVGISA-N
MW361.32 g/mol
LogP4.21
Rot. Bonds

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

(1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecane (PubChem CID 135068603) has the molecular formula C17H29BrO3 and a molecular weight of 361.32 g/mol. Its IUPAC name is (1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecane.

Molecular Properties

Compound Name(1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecane
PubChem CID135068603
Molecular FormulaC17H29BrO3
Molecular Weight361.32 g/mol
Exact Mass360.13
IUPAC Name(1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecane
SMILESCC1(C)O[C@@H]2CC[C@@]3(C)OCCC[C@@H]3O[C@@]2(C)CCC1Br
InChIInChI=1S/C17H29BrO3/c1-15(2)12(18)7-9-17(4)14(20-15)8-10-16(3)13(21-17)6-5-11-19-16/h12-14H,5-11H2,1-4H3/t12?,13-,14+,16+,17-/m0/s1
InChIKeyUMVBEUYYLVPEJO-LPCNQVGISA-N
XLogP4.21
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 54.21
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 (1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecane?
The IUPAC name of (1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecane (CID 135068603) is (1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecane.
What is the SMILES notation for (1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecane?
The canonical SMILES for (1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecane is CC1(C)O[C@@H]2CC[C@@]3(C)OCCC[C@@H]3O[C@@]2(C)CCC1Br.
What is the InChIKey of (1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecane?
The InChIKey is UMVBEUYYLVPEJO-LPCNQVGISA-N. The full InChI is InChI=1S/C17H29BrO3/c1-15(2)12(18)7-9-17(4)14(20-15)8-10-16(3)13(21-17)6-5-11-19-16/h12-14H,5-11H2,1-4H3/t12?,13-,14+,16+,17-/m0/s1.
What are the key properties of (1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecane?
(1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecane has a molecular weight of 361.32 g/mol, XLogP of 4.21, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecane is sourced from PubChem (CID 135068603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).