(3R,4aR,6R,8aS)-6-bromo-3,8,8-trimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-4a-ol

C13H23BrO — CID 11587174

IUPAC(3R,4aR,6R,8aS)-6-bromo-3,8,8-trimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-4a-ol
SMILESC[C@@H]1CC[C@H]2C(C)(C)C[C@@H](Br)C[C@]2(O)C1
InChIInChI=1S/C13H23BrO/c1-9-4-5-11-12(2,3)7-10(14)8-13(11,15)6-9/h9-11,15H,4-8H2,1-3H3/t9-,10-,11+,13-/m1/s1
InChIKeyXOMQIFPPVXTRLE-HNCHTBHHSA-N
MW275.23 g/mol
LogP3.74
Rot. Bonds

About (3R,4aR,6R,8aS)-6-bromo-3,8,8-trimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-4a-ol

(3R,4aR,6R,8aS)-6-bromo-3,8,8-trimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-4a-ol (PubChem CID 11587174) has the molecular formula C13H23BrO and a molecular weight of 275.23 g/mol. Its IUPAC name is (3R,4aR,6R,8aS)-6-bromo-3,8,8-trimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-4a-ol.

Molecular Properties

Compound Name(3R,4aR,6R,8aS)-6-bromo-3,8,8-trimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-4a-ol
PubChem CID11587174
Molecular FormulaC13H23BrO
Molecular Weight275.23 g/mol
Exact Mass274.09
IUPAC Name(3R,4aR,6R,8aS)-6-bromo-3,8,8-trimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-4a-ol
SMILESC[C@@H]1CC[C@H]2C(C)(C)C[C@@H](Br)C[C@]2(O)C1
InChIInChI=1S/C13H23BrO/c1-9-4-5-11-12(2,3)7-10(14)8-13(11,15)6-9/h9-11,15H,4-8H2,1-3H3/t9-,10-,11+,13-/m1/s1
InChIKeyXOMQIFPPVXTRLE-HNCHTBHHSA-N
XLogP3.74
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (3R,4aR,6R,8aS)-6-bromo-3,8,8-trimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-4a-ol?
The IUPAC name of (3R,4aR,6R,8aS)-6-bromo-3,8,8-trimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-4a-ol (CID 11587174) is (3R,4aR,6R,8aS)-6-bromo-3,8,8-trimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-4a-ol.
What is the SMILES notation for (3R,4aR,6R,8aS)-6-bromo-3,8,8-trimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-4a-ol?
The canonical SMILES for (3R,4aR,6R,8aS)-6-bromo-3,8,8-trimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-4a-ol is C[C@@H]1CC[C@H]2C(C)(C)C[C@@H](Br)C[C@]2(O)C1.
What is the InChIKey of (3R,4aR,6R,8aS)-6-bromo-3,8,8-trimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-4a-ol?
The InChIKey is XOMQIFPPVXTRLE-HNCHTBHHSA-N. The full InChI is InChI=1S/C13H23BrO/c1-9-4-5-11-12(2,3)7-10(14)8-13(11,15)6-9/h9-11,15H,4-8H2,1-3H3/t9-,10-,11+,13-/m1/s1.
What are the key properties of (3R,4aR,6R,8aS)-6-bromo-3,8,8-trimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-4a-ol?
(3R,4aR,6R,8aS)-6-bromo-3,8,8-trimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-4a-ol has a molecular weight of 275.23 g/mol, XLogP of 3.74, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,6R,8aS)-6-bromo-3,8,8-trimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-4a-ol is sourced from PubChem (CID 11587174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).