(2R,4aS,6R,8aS)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromene

C13H23BrO — CID 134901790

IUPAC(2R,4aS,6R,8aS)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromene
SMILESC[C@@H]1CC[C@H]2C(C)(C)[C@H](Br)CC[C@]2(C)O1
InChIInChI=1S/C13H23BrO/c1-9-5-6-10-12(2,3)11(14)7-8-13(10,4)15-9/h9-11H,5-8H2,1-4H3/t9-,10+,11-,13+/m1/s1
InChIKeyZFSNDXGLMCWFPT-XZUYRWCXSA-N
MW275.23 g/mol
LogP4.14
Rot. Bonds

About (2R,4aS,6R,8aS)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromene

(2R,4aS,6R,8aS)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromene (PubChem CID 134901790) has the molecular formula C13H23BrO and a molecular weight of 275.23 g/mol. Its IUPAC name is (2R,4aS,6R,8aS)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromene.

Molecular Properties

Compound Name(2R,4aS,6R,8aS)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromene
PubChem CID134901790
Molecular FormulaC13H23BrO
Molecular Weight275.23 g/mol
Exact Mass274.09
IUPAC Name(2R,4aS,6R,8aS)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromene
SMILESC[C@@H]1CC[C@H]2C(C)(C)[C@H](Br)CC[C@]2(C)O1
InChIInChI=1S/C13H23BrO/c1-9-5-6-10-12(2,3)11(14)7-8-13(10,4)15-9/h9-11H,5-8H2,1-4H3/t9-,10+,11-,13+/m1/s1
InChIKeyZFSNDXGLMCWFPT-XZUYRWCXSA-N
XLogP4.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4aS,6S,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromen-6-yl]-bromomercury
CID 135046850
(4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,2,3,5,6,6a,8,9,10,10b-decahydrobenzo[f]chromene
CID 15600013
3,4a,7,7,10a-pentamethyl-1,2,3,5,6,6a,8,9,10,10b-decahydrobenzo[f]chromene
CID 619276
(1R,3S,5S,6E,8R,11R)-11-bromo-6-(bromomethylidene)-5,8,12,12-tetramethyl-4,7-dioxatricyclo[6.4.0.03,5]dodecane
CID 163075541
(2S,5R,6R,8S)-5-bromo-2,8-dimethyl-1,7-dioxaspiro[5.5]undecane
CID 10332947
2,5,5,8a-tetramethyl-2,3,4,4a-tetrahydrochromen-8-one
CID 163068928
(2R,4aR,8aR)-2,5,5,8a-tetramethyl-2,3,4,4a-tetrahydrochromen-8-one
CID 163068929
(4S)-2,2,4-trimethyl-1,3-dioxane
CID 12587732
6-bromo-1-(3-hydroxy-3-methylpent-4-enyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol
CID 15628114
(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
3-bromo-6-ethynyl-2,2,6-trimethyloxane
CID 71390397
(1R,2S,6R,7S)-2,7-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
CID 11876871

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,6R,8aS)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromene?
The IUPAC name of (2R,4aS,6R,8aS)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromene (CID 134901790) is (2R,4aS,6R,8aS)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromene.
What is the SMILES notation for (2R,4aS,6R,8aS)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromene?
The canonical SMILES for (2R,4aS,6R,8aS)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromene is C[C@@H]1CC[C@H]2C(C)(C)[C@H](Br)CC[C@]2(C)O1.
What is the InChIKey of (2R,4aS,6R,8aS)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromene?
The InChIKey is ZFSNDXGLMCWFPT-XZUYRWCXSA-N. The full InChI is InChI=1S/C13H23BrO/c1-9-5-6-10-12(2,3)11(14)7-8-13(10,4)15-9/h9-11H,5-8H2,1-4H3/t9-,10+,11-,13+/m1/s1.
What are the key properties of (2R,4aS,6R,8aS)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromene?
(2R,4aS,6R,8aS)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromene has a molecular weight of 275.23 g/mol, XLogP of 4.14, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,6R,8aS)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromene is sourced from PubChem (CID 134901790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).