6-(5-bromo-2,6,6-trimethyloxan-2-yl)-8a-methyl-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-2-one

C17H27BrO4 — CID 163109269

IUPAC6-(5-bromo-2,6,6-trimethyloxan-2-yl)-8a-methyl-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-2-one
SMILESCC1(C)OC(C)(C2CCC3(C)OC(=O)CCC3O2)CCC1Br
InChIInChI=1S/C17H27BrO4/c1-15(2)11(18)7-9-17(4,22-15)13-8-10-16(3)12(20-13)5-6-14(19)21-16/h11-13H,5-10H2,1-4H3
InChIKeyHECWWSBEMBBKGK-UHFFFAOYSA-N
MW375.30 g/mol
LogP3.74
Rot. Bonds1

About 6-(5-bromo-2,6,6-trimethyloxan-2-yl)-8a-methyl-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-2-one

6-(5-bromo-2,6,6-trimethyloxan-2-yl)-8a-methyl-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-2-one (PubChem CID 163109269) has the molecular formula C17H27BrO4 and a molecular weight of 375.30 g/mol. Its IUPAC name is 6-(5-bromo-2,6,6-trimethyloxan-2-yl)-8a-methyl-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-2-one.

Molecular Properties

Compound Name6-(5-bromo-2,6,6-trimethyloxan-2-yl)-8a-methyl-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-2-one
PubChem CID163109269
Molecular FormulaC17H27BrO4
Molecular Weight375.30 g/mol
Exact Mass374.11
IUPAC Name6-(5-bromo-2,6,6-trimethyloxan-2-yl)-8a-methyl-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-2-one
SMILESCC1(C)OC(C)(C2CCC3(C)OC(=O)CCC3O2)CCC1Br
InChIInChI=1S/C17H27BrO4/c1-15(2)11(18)7-9-17(4,22-15)13-8-10-16(3)12(20-13)5-6-14(19)21-16/h11-13H,5-10H2,1-4H3
InChIKeyHECWWSBEMBBKGK-UHFFFAOYSA-N
XLogP3.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(5-bromo-2,6,6-trimethyloxan-2-yl)-8a-methyl-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-one
CID 102432670
(1R,3S,8R,10S,12R)-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-one
CID 101411302
(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-carbaldehyde
CID 10916104
[(1S)-4-[(2S,4aS,6R,8aS)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-[(2R,5R)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4-oxobutyl] acetate
CID 11850651
(1S,3S,8R,11R,14S)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-one
CID 102432671
(4aR,6R,8aS)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-2-one
CID 163109270

Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-2,6,6-trimethyloxan-2-yl)-8a-methyl-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-2-one?
The IUPAC name of 6-(5-bromo-2,6,6-trimethyloxan-2-yl)-8a-methyl-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-2-one (CID 163109269) is 6-(5-bromo-2,6,6-trimethyloxan-2-yl)-8a-methyl-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-2-one.
What is the SMILES notation for 6-(5-bromo-2,6,6-trimethyloxan-2-yl)-8a-methyl-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-2-one?
The canonical SMILES for 6-(5-bromo-2,6,6-trimethyloxan-2-yl)-8a-methyl-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-2-one is CC1(C)OC(C)(C2CCC3(C)OC(=O)CCC3O2)CCC1Br.
What is the InChIKey of 6-(5-bromo-2,6,6-trimethyloxan-2-yl)-8a-methyl-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-2-one?
The InChIKey is HECWWSBEMBBKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrO4/c1-15(2)11(18)7-9-17(4,22-15)13-8-10-16(3)12(20-13)5-6-14(19)21-16/h11-13H,5-10H2,1-4H3.
What are the key properties of 6-(5-bromo-2,6,6-trimethyloxan-2-yl)-8a-methyl-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-2-one?
6-(5-bromo-2,6,6-trimethyloxan-2-yl)-8a-methyl-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-2-one has a molecular weight of 375.30 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-2,6,6-trimethyloxan-2-yl)-8a-methyl-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-2-one is sourced from PubChem (CID 163109269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).