(1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one

C16H25BrO5 — CID 135069930

IUPAC(1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one
SMILESCC1(C)O[C@@H]2CC[C@@]3(C)OC(=O)OC[C@@H]3O[C@@]2(C)CCC1Br
InChIInChI=1S/C16H25BrO5/c1-14(2)10(17)5-7-15(3)11(20-14)6-8-16(4)12(21-15)9-19-13(18)22-16/h10-12H,5-9H2,1-4H3/t10?,11-,12+,15+,16-/m1/s1
InChIKeyVBADHDRXOHOKPN-UMMBHIFBSA-N
MW377.28 g/mol
LogP3.57
Rot. Bonds

About (1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one

(1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one (PubChem CID 135069930) has the molecular formula C16H25BrO5 and a molecular weight of 377.28 g/mol. Its IUPAC name is (1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one.

Molecular Properties

Compound Name(1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one
PubChem CID135069930
Molecular FormulaC16H25BrO5
Molecular Weight377.28 g/mol
Exact Mass376.09
IUPAC Name(1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one
SMILESCC1(C)O[C@@H]2CC[C@@]3(C)OC(=O)OC[C@@H]3O[C@@]2(C)CCC1Br
InChIInChI=1S/C16H25BrO5/c1-14(2)10(17)5-7-15(3)11(20-14)6-8-16(4)12(21-15)9-19-13(18)22-16/h10-12H,5-9H2,1-4H3/t10?,11-,12+,15+,16-/m1/s1
InChIKeyVBADHDRXOHOKPN-UMMBHIFBSA-N
XLogP3.57
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one with MolForge

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Related Compounds

(4aR,7S,9aS)-7-bromo-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one
CID 11162168
(4aR,7R,9aS)-7-bromo-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one
CID 11415132
(4R)-4-[(1S,3S,6S,8R,11R,14S)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-4-methyl-1,3-dioxolan-2-one
CID 44248353
(4R)-4-[(1S,3S,6S,8R,11R,14R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-4-methyl-1,3-dioxolan-2-one
CID 44248468
[(1S,3R,8S,11R,14R)-8,13,13-trimethyl-6-oxo-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate
CID 102511861
[(1R,3S,6R,9R,12S,14R,19S)-7,7,19-trimethyl-17-oxo-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-6-yl] acetate
CID 134865621
(1S,3R,8S,11R)-13-methoxy-1,8-dimethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one
CID 135067885
(1S,3R,8S,11R)-13-methoxy-8-methyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one
CID 135067886
(1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecane
CID 135068603
[(1S,4R,7R)-10-bromo-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecan-4-yl] acetate
CID 135068806
(1S,3S,8R,11R)-13-methoxy-1,8-dimethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one
CID 135069536
(4aS,7R,9aR)-7-bromo-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one
CID 139039836

Frequently Asked Questions

What is the IUPAC name of (1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one?
The IUPAC name of (1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one (CID 135069930) is (1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one.
What is the SMILES notation for (1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one?
The canonical SMILES for (1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one is CC1(C)O[C@@H]2CC[C@@]3(C)OC(=O)OC[C@@H]3O[C@@]2(C)CCC1Br.
What is the InChIKey of (1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one?
The InChIKey is VBADHDRXOHOKPN-UMMBHIFBSA-N. The full InChI is InChI=1S/C16H25BrO5/c1-14(2)10(17)5-7-15(3)11(20-14)6-8-16(4)12(21-15)9-19-13(18)22-16/h10-12H,5-9H2,1-4H3/t10?,11-,12+,15+,16-/m1/s1.
What are the key properties of (1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one?
(1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one has a molecular weight of 377.28 g/mol, XLogP of 3.57, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one is sourced from PubChem (CID 135069930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).